N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide

C17H14ClN5O4 — CID 135562544

IUPACN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCn1c(CC(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)nc2ccccc21
InChIInChI=1S/C17H14ClN5O4/c1-22-13-5-3-2-4-12(13)20-15(22)8-16(24)21-19-9-10-6-11(18)7-14(17(10)25)23(26)27/h2-7,9,25H,8H2,1H3,(H,21,24)/b19-9+
InChIKeyVPGSJFASDHXGFE-DJKKODMXSA-N
MW387.78 g/mol
LogP2.53
Rot. Bonds5

About N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide

N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide (PubChem CID 135562544) has the molecular formula C17H14ClN5O4 and a molecular weight of 387.78 g/mol. Its IUPAC name is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
PubChem CID135562544
Molecular FormulaC17H14ClN5O4
Molecular Weight387.78 g/mol
Exact Mass387.07
IUPAC NameN-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCn1c(CC(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)nc2ccccc21
InChIInChI=1S/C17H14ClN5O4/c1-22-13-5-3-2-4-12(13)20-15(22)8-16(24)21-19-9-10-6-11(18)7-14(17(10)25)23(26)27/h2-7,9,25H,8H2,1H3,(H,21,24)/b19-9+
InChIKeyVPGSJFASDHXGFE-DJKKODMXSA-N
XLogP2.53
TPSA122.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.78
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-(1-methylbenzimidazol-2-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 42992725
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-thiophen-2-ylacetamide
CID 171985513
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(2-methoxyphenoxy)acetamide
CID 135827890
N-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-cyanoacetamide
CID 3254960
2-(1-methylbenzimidazol-2-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 18227477
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 46804372
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135578991
N-[(Z)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(4-chlorophenoxy)acetamide
CID 135783800
4-chloro-2-[(E)-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)hydrazinylidene]methyl]-6-nitrophenol
CID 135489020
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 18282815
N-[(4-acetamidophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 7043820
4-[(Z)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 29171729

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The IUPAC name of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide (CID 135562544) is N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The canonical SMILES for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide is Cn1c(CC(=O)N/N=C/c2cc(Cl)cc([N+](=O)[O-])c2O)nc2ccccc21.
What is the InChIKey of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The InChIKey is VPGSJFASDHXGFE-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14ClN5O4/c1-22-13-5-3-2-4-12(13)20-15(22)8-16(24)21-19-9-10-6-11(18)7-14(17(10)25)23(26)27/h2-7,9,25H,8H2,1H3,(H,21,24)/b19-9+.
What are the key properties of N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide has a molecular weight of 387.78 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 135562544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).