CAS 729-13-5 | 1H-Benzimidazole, 2-(4-nitrophenyl)- | CAS Number 729-13-5

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729-13-5 | 1H-Benzimidazole, 2-(4-nitrophenyl)-

CAS No: 729-13-5 Catalog No: AG005DZS MDL No:MFCD00225481

Product Description

Catalog Number:

AG005DZS

Chemical Name:

1H-Benzimidazole, 2-(4-nitrophenyl)-

CAS Number:

729-13-5

Molecular Formula:

C13H9N3O2

Molecular Weight:

239.2295

MDL Number:

MFCD00225481

IUPAC Name:

2-(4-nitrophenyl)-1H-benzimidazole

InChI:

InChI=1S/C13H9N3O2/c17-16(18)10-7-5-9(6-8-10)13-14-11-3-1-2-4-12(11)15-13/h1-8H,(H,14,15)

InChI Key:

TVNHSLVVOOKWHG-UHFFFAOYSA-N

SMILES:

[O-][N+](=O)c1ccc(cc1)c1nc2c([nH]1)cccc2

Properties

Complexity:

310

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

239.069g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

239.234g/mol

Monoisotopic Mass:

239.069g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

74.5A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

3.1

Literature

Title	Journal
Synthesis and QSAR evaluation of 2-(substituted phenyl)-1H-benzimidazoles and [2-(substituted phenyl)-benzimidazol-1-yl]-pyridin-3-yl-methanones.	European journal of medicinal chemistry 20090301
1-(1H-Benzimidazol-2-yl)-4-nitro-benzene dimethyl-formamide solvate.	Acta crystallographica. Section E, Structure reports online 20090301