Name: Name:4-cyanophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate
Brand: Angene
SKU: AG01B66M
Rating: 90 (10 reviews)

4-cyanophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate

CAS No.:

727980-91-8

Catalog Number:

AG01B66M

Molecular Formula:

C18H12N2O4

Molecular Weight:

320.2989

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Product Description

Catalog Number:

AG01B66M

Chemical Name:

4-cyanophenyl 2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)propanoate

CAS Number:

727980-91-8

Molecular Formula:

C18H12N2O4

Molecular Weight:

320.2989

MDL Number:

MFCD06334205

IUPAC Name:

(4-cyanophenyl) 2-(1,3-dioxoisoindol-2-yl)propanoate

InChI:

InChI=1S/C18H12N2O4/c1-11(18(23)24-13-8-6-12(10-19)7-9-13)20-16(21)14-4-2-3-5-15(14)17(20)22/h2-9,11H,1H3

InChI Key:

XDZNEGPHEKEUGT-UHFFFAOYSA-N

SMILES:

N#Cc1ccc(cc1)OC(=O)C(N1C(=O)c2c(C1=O)cccc2)C

Properties

Complexity:

561

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

320.08g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

320.304g/mol

Monoisotopic Mass:

320.08g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

87.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.5

Literature

Title	Journal
Synthesis and SAR studies of 1,4-benzoxazine MenB inhibitors: novel antibacterial agents against Mycobacterium tuberculosis.	Bioorganic & medicinal chemistry letters 20101101