N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide

C16H13N5O4 — CID 3916277

IUPACN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3O)cc2[nH]1
InChIInChI=1S/C16H13N5O4/c1-9-18-13-4-2-10(7-14(13)19-9)16(23)20-17-8-11-6-12(21(24)25)3-5-15(11)22/h2-8,22H,1H3,(H,18,19)(H,20,23)
InChIKeyXSNKNCXYESTNFL-UHFFFAOYSA-N
MW339.31 g/mol
LogP2.25
Rot. Bonds4

About N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide

N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide (PubChem CID 3916277) has the molecular formula C16H13N5O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide
PubChem CID3916277
Molecular FormulaC16H13N5O4
Molecular Weight339.31 g/mol
Exact Mass339.10
IUPAC NameN-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide
SMILESCc1nc2ccc(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3O)cc2[nH]1
InChIInChI=1S/C16H13N5O4/c1-9-18-13-4-2-10(7-14(13)19-9)16(23)20-17-8-11-6-12(21(24)25)3-5-15(11)22/h2-8,22H,1H3,(H,18,19)(H,20,23)
InChIKeyXSNKNCXYESTNFL-UHFFFAOYSA-N
XLogP2.25
TPSA133.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', '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

4-acetamido-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136662978
N-[(E)-(2-hydroxy-5-nitrophenyl)methylideneamino]-3-methoxybenzamide
CID 135716312
4-(2,5-dimethylpyrrol-1-yl)-N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 136919400
2-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-5-nitrobenzamide
CID 3358963
N-[(E)-(2-hydroxy-5-methylphenyl)methylideneamino]-3,5-dinitrobenzamide
CID 135443110
2-methyl-N-(pyridin-2-ylmethylideneamino)-3H-benzimidazole-5-carboxamide
CID 693866
N-[(Z)-(4-hydroxyphenyl)methylideneamino]-2-(4-nitrophenyl)-3H-benzimidazole-5-carboxamide
CID 163297293
N-[(Z)-(2-hydroxyphenyl)methylideneamino]-3-nitrobenzamide
CID 136912782
3-hydroxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]naphthalene-2-carboxamide
CID 3101754
4-hexoxy-N-[(2-hydroxy-5-nitrophenyl)methylideneamino]benzamide
CID 4930536
2-N,5-N-bis[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-2,5-dicarboxamide
CID 4111159
N-[(Z)-(2-hydroxy-5-nitrophenyl)methylideneamino]-5-methylfuran-2-carboxamide
CID 137122746

Frequently Asked Questions

What is the IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide (CID 3916277) is N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide is Cc1nc2ccc(C(=O)NN=Cc3cc([N+](=O)[O-])ccc3O)cc2[nH]1.
What is the InChIKey of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide?
The InChIKey is XSNKNCXYESTNFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5O4/c1-9-18-13-4-2-10(7-14(13)19-9)16(23)20-17-8-11-6-12(21(24)25)3-5-15(11)22/h2-8,22H,1H3,(H,18,19)(H,20,23).
What are the key properties of N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide?
N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide has a molecular weight of 339.31 g/mol, XLogP of 2.25, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxy-5-nitrophenyl)methylideneamino]-2-methyl-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 3916277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).