Name: Name:1-Piperazinepropanenitrile, β-oxo-4-phenyl-
Brand: Angene
SKU: AG001F1I
Rating: 90 (10 reviews)

1-Piperazinepropanenitrile, β-oxo-4-phenyl-

CAS No.:

14761-40-1

Catalog Number:

AG001F1I

Molecular Formula:

C13H15N3O

Molecular Weight:

229.2777

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Product Description

Catalog Number:

AG001F1I

Chemical Name:

1-Piperazinepropanenitrile, β-oxo-4-phenyl-

CAS Number:

14761-40-1

Molecular Formula:

C13H15N3O

Molecular Weight:

229.2777

MDL Number:

MFCD01412243

IUPAC Name:

3-oxo-3-(4-phenylpiperazin-1-yl)propanenitrile

InChI:

InChI=1S/C13H15N3O/c14-7-6-13(17)16-10-8-15(9-11-16)12-4-2-1-3-5-12/h1-5H,6,8-11H2

InChI Key:

ALISXWJRKBXOHC-UHFFFAOYSA-N

SMILES:

N#CCC(=O)N1CCN(CC1)c1ccccc1

Properties

Complexity:

306

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

229.122g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

229.283g/mol

Monoisotopic Mass:

229.122g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

47.3A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

1.2

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