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

C14H11N3O3 — CID 10563883

IUPAC6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
SMILESCOc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H11N3O3/c1-20-11-6-7-12-13(8-11)16-14(15-12)9-2-4-10(5-3-9)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyKAPGWRWXNVNLPT-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.15
Rot. Bonds3

About 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole

6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole (PubChem CID 10563883) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole.

Molecular Properties

Compound Name6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
PubChem CID10563883
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
SMILESCOc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C14H11N3O3/c1-20-11-6-7-12-13(8-11)16-14(15-12)9-2-4-10(5-3-9)17(18)19/h2-8H,1H3,(H,15,16)
InChIKeyKAPGWRWXNVNLPT-UHFFFAOYSA-N
XLogP3.15
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-(2,5-dimethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110538644
4-(6-methoxy-1H-benzimidazol-2-yl)benzoate
CID 86674000
6-methoxy-2-nitro-1H-benzimidazole
CID 24860
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
2-[3-(2,4-dimethoxyphenyl)-1H-pyrazol-5-yl]-6-nitro-1H-benzimidazole
CID 136929767
6-methoxy-2-(1-methylpyridin-1-ium-4-yl)-1H-benzimidazole iodide
CID 142671163
6-methoxy-3-(4-nitrophenyl)-1H-quinoxalin-2-one
CID 134852700
2-[4-[(3,4-dichlorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-fluorobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-methoxybenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide;2-[4-[(4-nitrobenzoyl)amino]phenyl]-N-phenyl-3H-benzimidazole-5-carboxamide
CID 161114635
3-[4-(6-methoxy-1H-benzimidazol-2-yl)phenyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 118624494

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole?
The IUPAC name of 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole (CID 10563883) is 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole.
What is the SMILES notation for 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole?
The canonical SMILES for 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole is COc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole?
The InChIKey is KAPGWRWXNVNLPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-20-11-6-7-12-13(8-11)16-14(15-12)9-2-4-10(5-3-9)17(18)19/h2-8H,1H3,(H,15,16).
What are the key properties of 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole?
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole has a molecular weight of 269.26 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole is sourced from PubChem (CID 10563883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).