1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole

C15H13N3O4 — CID 59754393

IUPAC1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
SMILESCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1C
InChIInChI=1S/C15H13N3O4/c1-9-3-4-10(7-14(9)22-2)15-16-12-6-5-11(18(20)21)8-13(12)17(15)19/h3-8,19H,1-2H3
InChIKeyDBVUAKHLYMIVPI-UHFFFAOYSA-N
MW299.29 g/mol
LogP3.17
Rot. Bonds3

About 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole

1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole (PubChem CID 59754393) has the molecular formula C15H13N3O4 and a molecular weight of 299.29 g/mol. Its IUPAC name is 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole.

Molecular Properties

Compound Name1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
PubChem CID59754393
Molecular FormulaC15H13N3O4
Molecular Weight299.29 g/mol
Exact Mass299.09
IUPAC Name1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
SMILESCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1C
InChIInChI=1S/C15H13N3O4/c1-9-3-4-10(7-14(9)22-2)15-16-12-6-5-11(18(20)21)8-13(12)17(15)19/h3-8,19H,1-2H3
InChIKeyDBVUAKHLYMIVPI-UHFFFAOYSA-N
XLogP3.17
TPSA90.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
CID 11163755
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 25062136
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
CID 11382629
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 59754361
4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
2-(1-hydroxy-6-nitrobenzimidazol-2-yl)-1,3-thiazole
CID 10332908
N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
CID 25059283

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole?
The IUPAC name of 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole (CID 59754393) is 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole.
What is the SMILES notation for 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole?
The canonical SMILES for 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole is COc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)ccc1C.
What is the InChIKey of 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole?
The InChIKey is DBVUAKHLYMIVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O4/c1-9-3-4-10(7-14(9)22-2)15-16-12-6-5-11(18(20)21)8-13(12)17(15)19/h3-8,19H,1-2H3.
What are the key properties of 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole?
1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole has a molecular weight of 299.29 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole is sourced from PubChem (CID 59754393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).