N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

C15H12N4O3 — CID 136661620

IUPACN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H12N4O3/c20-13-4-1-9(5-14(13)21)7-18-19-15(22)10-2-3-11-12(6-10)17-8-16-11/h1-8,20-21H,(H,16,17)(H,19,22)/b18-7-
InChIKeyWJKHUALDDDALPT-WSVATBPTSA-N
MW296.29 g/mol
LogP1.74
Rot. Bonds3

About N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide

N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (PubChem CID 136661620) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
PubChem CID136661620
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC NameN-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
SMILESO=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2nc[nH]c2c1
InChIInChI=1S/C15H12N4O3/c20-13-4-1-9(5-14(13)21)7-18-19-15(22)10-2-3-11-12(6-10)17-8-16-11/h1-8,20-21H,(H,16,17)(H,19,22)/b18-7-
InChIKeyWJKHUALDDDALPT-WSVATBPTSA-N
XLogP1.74
TPSA110.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(4-hydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 136661365
4-[(Z)-(3H-benzimidazole-5-carbonylhydrazinylidene)methyl]benzoic acid
CID 5423416
N-[(1-hydroxynaphthalen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 141213990
N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 5424776
N-[(E)-1H-indol-3-ylmethylideneamino]-3H-benzimidazole-5-carboxamide
CID 135704659
4-N,5-N-bis[(3,4-dihydroxyphenyl)methylideneamino]-1H-imidazole-4,5-dicarboxamide
CID 4136570
N-[(Z)-[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-3H-benzimidazole-5-carboxamide
CID 135781530
N-[(5-methylfuran-2-yl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 947650
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 135504453
N-[(2,5-dimethoxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide
CID 939992
N-[(E)-(3,4-dihydroxyphenyl)methylideneamino]-3-(dimethylamino)benzamide
CID 135982630
N-[(3,4-dihydroxyphenyl)methylideneamino]-3-methoxybenzamide
CID 4056523

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide (CID 136661620) is N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is O=C(N/N=C\c1ccc(O)c(O)c1)c1ccc2nc[nH]c2c1.
What is the InChIKey of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
The InChIKey is WJKHUALDDDALPT-WSVATBPTSA-N. The full InChI is InChI=1S/C15H12N4O3/c20-13-4-1-9(5-14(13)21)7-18-19-15(22)10-2-3-11-12(6-10)17-8-16-11/h1-8,20-21H,(H,16,17)(H,19,22)/b18-7-.
What are the key properties of N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide?
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide has a molecular weight of 296.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 136661620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).