[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone

C15H10N6O3 — CID 71349141

IUPAC[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone
SMILES[N-]=[N+]=NCc1nc2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N6O3/c16-19-17-9-14-18-12-3-1-2-4-13(12)20(14)15(22)10-5-7-11(8-6-10)21(23)24/h1-8H,9H2
InChIKeyGZBPMNOKTPSSND-UHFFFAOYSA-N
MW322.28 g/mol
LogP3.44
Rot. Bonds4

About [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone

[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone (PubChem CID 71349141) has the molecular formula C15H10N6O3 and a molecular weight of 322.28 g/mol. Its IUPAC name is [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone
PubChem CID71349141
Molecular FormulaC15H10N6O3
Molecular Weight322.28 g/mol
Exact Mass322.08
IUPAC Name[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone
SMILES[N-]=[N+]=NCc1nc2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H10N6O3/c16-19-17-9-14-18-12-3-1-2-4-13(12)20(14)15(22)10-5-7-11(8-6-10)21(23)24/h1-8H,9H2
InChIKeyGZBPMNOKTPSSND-UHFFFAOYSA-N
XLogP3.44
TPSA126.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.28
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azidomethyl)benzimidazol-1-yl]acetic acid
CID 118279822
(2-ethylbenzimidazol-1-yl)-(4-methylphenyl)methanone
CID 177379362
(2-benzylbenzimidazol-1-yl)-(4-hydroxyphenyl)methanone
CID 23766408
2-[3-[5,6-dichloro-1-(4-nitrobenzoyl)benzimidazol-2-yl]propyl]isoindole-1,3-dione
CID 141108335
2-(1-methylbenzimidazol-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 3414962
[1-(4-chlorobenzoyl)benzimidazol-2-yl]methyl 4-chlorobenzoate
CID 21204758
2-[2-methyl-1-(4-nitrobenzoyl)indol-3-yl]acetic acid
CID 23092919
2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetic acid
CID 82144952
1-(4-nitrobenzoyl)indazole-3-carboxylic acid
CID 152737808
N-(4-azidobutyl)-4-nitrobenzamide
CID 114182192
(2-benzylimino-1,3-thiazinan-3-yl)-(4-nitrophenyl)methanone
CID 2123940
ethyl (2Z)-2-(2-methylbenzimidazol-1-yl)-2-[(4-nitrophenyl)hydrazinylidene]acetate
CID 139081448

Frequently Asked Questions

What is the IUPAC name of [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone?
The IUPAC name of [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone (CID 71349141) is [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone.
What is the SMILES notation for [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone?
The canonical SMILES for [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone is [N-]=[N+]=NCc1nc2ccccc2n1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone?
The InChIKey is GZBPMNOKTPSSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10N6O3/c16-19-17-9-14-18-12-3-1-2-4-13(12)20(14)15(22)10-5-7-11(8-6-10)21(23)24/h1-8H,9H2.
What are the key properties of [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone?
[2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone has a molecular weight of 322.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azidomethyl)benzimidazol-1-yl]-(4-nitrophenyl)methanone is sourced from PubChem (CID 71349141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).