1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone

C15H10ClN3O4 — CID 159815212

IUPAC1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2nc(-c3cc(Cl)ccc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C15H10ClN3O4/c16-9-2-4-13(19(22)23)10(6-9)15-17-11-3-1-8(14(21)7-20)5-12(11)18-15/h1-6,20H,7H2,(H,17,18)
InChIKeyNLNMJMPRPUZGMK-UHFFFAOYSA-N
MW331.72 g/mol
LogP2.97
Rot. Bonds4

About 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone

1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone (PubChem CID 159815212) has the molecular formula C15H10ClN3O4 and a molecular weight of 331.72 g/mol. Its IUPAC name is 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
PubChem CID159815212
Molecular FormulaC15H10ClN3O4
Molecular Weight331.72 g/mol
Exact Mass331.04
IUPAC Name1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
SMILESO=C(CO)c1ccc2nc(-c3cc(Cl)ccc3[N+](=O)[O-])[nH]c2c1
InChIInChI=1S/C15H10ClN3O4/c16-9-2-4-13(19(22)23)10(6-9)15-17-11-3-1-8(14(21)7-20)5-12(11)18-15/h1-6,20H,7H2,(H,17,18)
InChIKeyNLNMJMPRPUZGMK-UHFFFAOYSA-N
XLogP2.97
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.72
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-[5-(3-chlorophenyl)thiophen-2-yl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 153264729
6-chloro-2-[5-(2-nitrophenyl)furan-2-yl]-1H-benzimidazole
CID 91674033
1-[2-[2-fluoro-4-(trifluoromethyl)phenyl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158420839
2-hydroxy-1-[2-(4-hydroxyphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157105688
2-(2,6-dinitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 87487997
2-(6-chloro-1H-benzimidazol-2-yl)-4-nitrophenol
CID 136830892
1-[2-(3-fluoro-4-phenylphenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 158696276
prop-2-enyl 2-(2,5-dichlorophenyl)-3H-benzimidazole-5-carboxylate
CID 91673727
2-hydroxy-1-[2-(3-phenylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 157296298
1-[2-(4-chloro-N-methylanilino)-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 160545069
dimethyl 2-(5-chloro-2-nitrophenyl)-1H-imidazole-4,5-dicarboxylate
CID 123142443
1-[2-[5-(2-fluorophenyl)thiophen-2-yl]-3H-benzimidazol-5-yl]-2-hydroxyethanone
CID 157232904

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The IUPAC name of 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone (CID 159815212) is 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone is O=C(CO)c1ccc2nc(-c3cc(Cl)ccc3[N+](=O)[O-])[nH]c2c1.
What is the InChIKey of 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
The InChIKey is NLNMJMPRPUZGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O4/c16-9-2-4-13(19(22)23)10(6-9)15-17-11-3-1-8(14(21)7-20)5-12(11)18-15/h1-6,20H,7H2,(H,17,18).
What are the key properties of 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone?
1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone has a molecular weight of 331.72 g/mol, XLogP of 2.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-chloro-2-nitrophenyl)-3H-benzimidazol-5-yl]-2-hydroxyethanone is sourced from PubChem (CID 159815212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).