Name: Name:1H-Isoindole-5-carboxylicacid, 2-butyl-2,3-dihydro-1,3-dioxo-
Brand: Angene
SKU: AG00687U
Rating: 90 (10 reviews)

1H-Isoindole-5-carboxylicacid, 2-butyl-2,3-dihydro-1,3-dioxo-

CAS No.:

96296-39-8

Catalog Number:

AG00687U

Molecular Formula:

C13H13NO4

Molecular Weight:

247.2466

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Product Description

Catalog Number:

AG00687U

Chemical Name:

1H-Isoindole-5-carboxylicacid, 2-butyl-2,3-dihydro-1,3-dioxo-

CAS Number:

96296-39-8

Molecular Formula:

C13H13NO4

Molecular Weight:

247.2466

MDL Number:

MFCD02905198

IUPAC Name:

2-butyl-1,3-dioxoisoindole-5-carboxylic acid

InChI:

InChI=1S/C13H13NO4/c1-2-3-6-14-11(15)9-5-4-8(13(17)18)7-10(9)12(14)16/h4-5,7H,2-3,6H2,1H3,(H,17,18)

InChI Key:

JPWIWDRTZPWZIL-UHFFFAOYSA-N

SMILES:

CCCCN1C(=O)c2c(C1=O)ccc(c2)C(=O)O

Properties

Complexity:

379

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

247.084g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

247.25g/mol

Monoisotopic Mass:

247.084g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.7A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

2.3

Literature

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

Properties