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

C22H15N5O4 — CID 11647277

IUPAC4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIInChI=1S/C22H15N5O4/c23-12-14-1-7-17(8-2-14)22(28)24-13-15-3-5-16(6-4-15)21-25-19-10-9-18(27(30)31)11-20(19)26(21)29/h1-11,29H,13H2,(H,24,28)
InChIKeyVGGMHOYAMNMJPI-UHFFFAOYSA-N
MW413.39 g/mol
LogP3.65
Rot. Bonds5

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

4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide (PubChem CID 11647277) has the molecular formula C22H15N5O4 and a molecular weight of 413.39 g/mol. Its IUPAC name is 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide
PubChem CID11647277
Molecular FormulaC22H15N5O4
Molecular Weight413.39 g/mol
Exact Mass413.11
IUPAC Name4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide
SMILESN#Cc1ccc(C(=O)NCc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1
InChIInChI=1S/C22H15N5O4/c23-12-14-1-7-17(8-2-14)22(28)24-13-15-3-5-16(6-4-15)21-25-19-10-9-18(27(30)31)11-20(19)26(21)29/h1-11,29H,13H2,(H,24,28)
InChIKeyVGGMHOYAMNMJPI-UHFFFAOYSA-N
XLogP3.65
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.39
LogP ≤ 53.65
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-cyano-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11632703
4-hydroxy-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]benzamide
CID 11718063
(E)-3-(4-cyanophenyl)-N-[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]prop-2-enamide
CID 11711564
4-cyano-N-[4-(6-cyano-1-hydroxybenzimidazol-2-yl)phenyl]benzamide
CID 25061865
2-(4-chlorophenyl)-1-hydroxy-6-nitrobenzimidazole
CID 1476973
1-hydroxy-6-nitro-2-pyridin-4-ylbenzimidazole
CID 59754587
N-[(4-cyanophenyl)methyl]-4-methyl-3-nitrobenzamide
CID 46483671
N-[2-ethyl-4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]-4-fluorobenzamide
CID 25059283
1-hydroxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-6-nitrobenzimidazole
CID 11382629
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
1-hydroxy-2-(3-methoxy-4-methylphenyl)-6-nitrobenzimidazole
CID 59754393
4-nitro-N-(pyridin-4-ylmethyl)benzamide
CID 2164802

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide?
The IUPAC name of 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide (CID 11647277) is 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide?
The canonical SMILES for 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide is N#Cc1ccc(C(=O)NCc2ccc(-c3nc4ccc([N+](=O)[O-])cc4n3O)cc2)cc1.
What is the InChIKey of 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide?
The InChIKey is VGGMHOYAMNMJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N5O4/c23-12-14-1-7-17(8-2-14)22(28)24-13-15-3-5-16(6-4-15)21-25-19-10-9-18(27(30)31)11-20(19)26(21)29/h1-11,29H,13H2,(H,24,28).
What are the key properties of 4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide?
4-cyano-N-[[4-(1-hydroxy-6-nitrobenzimidazol-2-yl)phenyl]methyl]benzamide has a molecular weight of 413.39 g/mol, XLogP of 3.65, 5 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]methyl]benzamide is sourced from PubChem (CID 11647277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).