N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide

C21H15N5O4 — CID 163297293

IUPACN-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(O)cc1)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C21H15N5O4/c27-17-8-1-13(2-9-17)12-22-25-21(28)15-5-10-18-19(11-15)24-20(23-18)14-3-6-16(7-4-14)26(29)30/h1-12,27H,(H,23,24)(H,25,28)/b22-12-
InChIKeyFEHWFBQVECJEEZ-UUYOSTAYSA-N
MW401.38 g/mol
LogP3.61
Rot. Bonds5

About N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide

N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide (PubChem CID 163297293) has the molecular formula C21H15N5O4 and a molecular weight of 401.38 g/mol. Its IUPAC name is N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
PubChem CID163297293
Molecular FormulaC21H15N5O4
Molecular Weight401.38 g/mol
Exact Mass401.11
IUPAC NameN-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(O)cc1)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1
InChIInChI=1S/C21H15N5O4/c27-17-8-1-13(2-9-17)12-22-25-21(28)15-5-10-18-19(11-15)24-20(23-18)14-3-6-16(7-4-14)26(29)30/h1-12,27H,(H,23,24)(H,25,28)/b22-12-
InChIKeyFEHWFBQVECJEEZ-UUYOSTAYSA-N
XLogP3.61
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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

N-[(E)-(4-hydroxyphenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 136781386
2-(4-bromophenyl)-N-[(Z)-(4-fluorophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 171663377
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
N-[(E)-(2-nitrophenyl)methylideneamino]-2-phenyl-3H-benzimidazole-5-carboxamide
CID 110527226
2-(2-chlorophenyl)-N-[(E)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136781372
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
2-(2-chlorophenyl)-N-[(E)-(3-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110527094
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide
CID 3916277
2-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(4-nitrophenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 110526503
2-(4-chlorophenyl)-N-[(2-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 170838399
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136661365

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide (CID 163297293) is N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide is O=C(N/N=C\c1ccc(O)cc1)c1ccc2nc(-c3ccc([N+](=O)[O-])cc3)[nH]c2c1.
What is the InChIKey of N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
The InChIKey is FEHWFBQVECJEEZ-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H15N5O4/c27-17-8-1-13(2-9-17)12-22-25-21(28)15-5-10-18-19(11-15)24-20(23-18)14-3-6-16(7-4-14)26(29)30/h1-12,27H,(H,23,24)(H,25,28)/b22-12-.
What are the key properties of N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide?
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide has a molecular weight of 401.38 g/mol, XLogP of 3.61, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 163297293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).