1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole

C14H11N3O3 — CID 59754379

IUPAC1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
SMILESCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C14H11N3O3/c1-9-2-4-10(5-3-9)14-15-12-7-6-11(17(19)20)8-13(12)16(14)18/h2-8,18H,1H3
InChIKeyLXFNBXXIVDNWAA-UHFFFAOYSA-N
MW269.26 g/mol
LogP3.16
Rot. Bonds2

About 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole

1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole (PubChem CID 59754379) has the molecular formula C14H11N3O3 and a molecular weight of 269.26 g/mol. Its IUPAC name is 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole.

Molecular Properties

Compound Name1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
PubChem CID59754379
Molecular FormulaC14H11N3O3
Molecular Weight269.26 g/mol
Exact Mass269.08
IUPAC Name1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
SMILESCc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1
InChIInChI=1S/C14H11N3O3/c1-9-2-4-10(5-3-9)14-15-12-7-6-11(17(19)20)8-13(12)16(14)18/h2-8,18H,1H3
InChIKeyLXFNBXXIVDNWAA-UHFFFAOYSA-N
XLogP3.16
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', '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-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
CID 11382629
1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
CID 59754393
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 11163755
4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 59754361
4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11632703
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 11567570

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole?
The IUPAC name of 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole (CID 59754379) is 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole.
What is the SMILES notation for 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole?
The canonical SMILES for 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole is Cc1ccc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc1.
What is the InChIKey of 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole?
The InChIKey is LXFNBXXIVDNWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N3O3/c1-9-2-4-10(5-3-9)14-15-12-7-6-11(17(19)20)8-13(12)16(14)18/h2-8,18H,1H3.
What are the key properties of 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole?
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole has a molecular weight of 269.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole is sourced from PubChem (CID 59754379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).