1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole

C16H15N3O6 — CID 11163755

IUPAC1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc(OC)c1OC
InChIInChI=1S/C16H15N3O6/c1-23-13-6-9(7-14(24-2)15(13)25-3)16-17-11-5-4-10(19(21)22)8-12(11)18(16)20/h4-8,20H,1-3H3
InChIKeyURJHVPWZMRTFOU-UHFFFAOYSA-N
MW345.31 g/mol
LogP2.87
Rot. Bonds5

About 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole

1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole (PubChem CID 11163755) has the molecular formula C16H15N3O6 and a molecular weight of 345.31 g/mol. Its IUPAC name is 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole.

Molecular Properties

Compound Name1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
PubChem CID11163755
Molecular FormulaC16H15N3O6
Molecular Weight345.31 g/mol
Exact Mass345.10
IUPAC Name1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole
SMILESCOc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc(OC)c1OC
InChIInChI=1S/C16H15N3O6/c1-23-13-6-9(7-14(24-2)15(13)25-3)16-17-11-5-4-10(19(21)22)8-12(11)18(16)20/h4-8,20H,1-3H3
InChIKeyURJHVPWZMRTFOU-UHFFFAOYSA-N
XLogP2.87
TPSA108.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
CID 59754393
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
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-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
CID 11382629
1-hydroxy-6-nitro-2-[3-(trifluoromethoxy)phenyl]benzimidazole
CID 11405030
4-methoxy-2-methyl-6-nitroquinoline
CID 46708178
2-(2-bromophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 59754361
2-(1-hydroxy-6-nitrobenzimidazol-2-yl)-1,3-thiazole
CID 10332908
4-methoxy-6-nitroquinoline-2-carboxylic acid
CID 676850
4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The IUPAC name of 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole (CID 11163755) is 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole.
What is the SMILES notation for 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The canonical SMILES for 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole is COc1cc(-c2nc3ccc([N+](=O)[O-])cc3n2O)cc(OC)c1OC.
What is the InChIKey of 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole?
The InChIKey is URJHVPWZMRTFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O6/c1-23-13-6-9(7-14(24-2)15(13)25-3)16-17-11-5-4-10(19(21)22)8-12(11)18(16)20/h4-8,20H,1-3H3.
What are the key properties of 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole?
1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole has a molecular weight of 345.31 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-6-nitro-2-(3,4,5-trimethoxyphenyl)benzimidazole is sourced from PubChem (CID 11163755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).