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

C13H8ClN3O3 — CID 1476973

IUPAC2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(O)c2c1
InChIInChI=1S/C13H8ClN3O3/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(19)20)7-12(11)16(13)18/h1-7,18H
InChIKeyJJGJDUVYOHNLGL-UHFFFAOYSA-N
MW289.68 g/mol
LogP3.50
Rot. Bonds2

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

2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole (PubChem CID 1476973) has the molecular formula C13H8ClN3O3 and a molecular weight of 289.68 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
PubChem CID1476973
Molecular FormulaC13H8ClN3O3
Molecular Weight289.68 g/mol
Exact Mass289.03
IUPAC Name2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
SMILESO=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(O)c2c1
InChIInChI=1S/C13H8ClN3O3/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(19)20)7-12(11)16(13)18/h1-7,18H
InChIKeyJJGJDUVYOHNLGL-UHFFFAOYSA-N
XLogP3.50
TPSA81.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.68
LogP ≤ 53.50
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

1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
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
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
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11632703
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-(4-methylphenyl)prop-2-enamide
CID 73024051
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-3-phenylpropanamide
CID 11567570

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole?
The IUPAC name of 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole (CID 1476973) is 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole.
What is the SMILES notation for 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole?
The canonical SMILES for 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole is O=[N+]([O-])c1ccc2nc(-c3ccc(Cl)cc3)n(O)c2c1.
What is the InChIKey of 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole?
The InChIKey is JJGJDUVYOHNLGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClN3O3/c14-9-3-1-8(2-4-9)13-15-11-6-5-10(17(19)20)7-12(11)16(13)18/h1-7,18H.
What are the key properties of 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole?
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole has a molecular weight of 289.68 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole is sourced from PubChem (CID 1476973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).