4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide

C21H13N5O4 — CID 11632703

IUPAC4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIInChI=1S/C21H13N5O4/c22-12-13-1-3-15(4-2-13)21(27)23-16-7-5-14(6-8-16)20-24-18-10-9-17(26(29)30)11-19(18)25(20)28/h1-11,28H,(H,23,27)
InChIKeyINVMVTDZTSJSGK-UHFFFAOYSA-N
MW399.37 g/mol
LogP3.97
Rot. Bonds4

About 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide

4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide (PubChem CID 11632703) has the molecular formula C21H13N5O4 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
PubChem CID11632703
Molecular FormulaC21H13N5O4
Molecular Weight399.37 g/mol
Exact Mass399.10
IUPAC Name4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
SMILESN#Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIInChI=1S/C21H13N5O4/c22-12-13-1-3-15(4-2-13)21(27)23-16-7-5-14(6-8-16)20-24-18-10-9-17(26(29)30)11-19(18)25(20)28/h1-11,28H,(H,23,27)
InChIKeyINVMVTDZTSJSGK-UHFFFAOYSA-N
XLogP3.97
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.37
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
4-cyano-N-[4-(6-cyano-1-hydroxybenzimidazol-2-yl)phenyl]benzamide
CID 25061865
4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide
CID 11647277
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
3-fluoro-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11589237
N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-6-piperidin-1-ylpyridine-3-carboxamide
CID 46945600
N-[4-(1-hydroxy-6-methylbenzimidazol-2-yl)phenyl]-4-methylbenzamide
CID 91378305
1-hydroxy-2-(4-methylphenyl)-6-nitrobenzimidazole
CID 59754379
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
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
CID 25059283

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide?
The IUPAC name of 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide (CID 11632703) is 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide.
What is the SMILES notation for 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide?
The canonical SMILES for 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide is N#Cc1ccc(C(=O)Nc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1.
What is the InChIKey of 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide?
The InChIKey is INVMVTDZTSJSGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13N5O4/c22-12-13-1-3-15(4-2-13)21(27)23-16-7-5-14(6-8-16)20-24-18-10-9-17(26(29)30)11-19(18)25(20)28/h1-11,28H,(H,23,27).
What are the key properties of 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide?
4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide has a molecular weight of 399.37 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide is sourced from PubChem (CID 11632703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).