2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

C16H15ClN4O5 — CID 135957589

IUPAC2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O
InChIInChI=1S/C16H15ClN4O5/c1-26-14-7-13(21(24)25)5-10(16(14)23)8-19-20-15(22)9-18-12-4-2-3-11(17)6-12/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyYKEWNRNGSHBBRD-UFWORHAWSA-N
MW378.77 g/mol
LogP2.52
Rot. Bonds7

About 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide

2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (PubChem CID 135957589) has the molecular formula C16H15ClN4O5 and a molecular weight of 378.77 g/mol. Its IUPAC name is 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
PubChem CID135957589
Molecular FormulaC16H15ClN4O5
Molecular Weight378.77 g/mol
Exact Mass378.07
IUPAC Name2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide
SMILESCOc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O
InChIInChI=1S/C16H15ClN4O5/c1-26-14-7-13(21(24)25)5-10(16(14)23)8-19-20-15(22)9-18-12-4-2-3-11(17)6-12/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+
InChIKeyYKEWNRNGSHBBRD-UFWORHAWSA-N
XLogP2.52
TPSA126.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.77
LogP ≤ 52.52
H-Bond Donors ≤ 53
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

N'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-[(3-methylphenyl)amino]propanohydrazide
CID 135497963
N'-[(1E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylene]-2-(1-naphthylamino)propanohydrazide
CID 135497964
N'-[(E)-(2-Hydroxy-3-methoxy-5-nitrophenyl)methylidene]-2-[(2-methylphenyl)amino]propanehydrazide
CID 135517022
N-(3,4-Dichlorophenyl)-2-(2-(2-HO-3-methoxybenzylidene)hydrazino)-2-oxoacetamide
CID 135606817
2-[(3-Chlorophenyl)amino]-N'-[(E)-(2-hydroxy-3-methoxyphenyl)methylidene]acetohydrazide
CID 135679312
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-2-(2-methylanilino)propanamide
CID 136101948
2-[(4-bromophenyl)amino]-N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)acetohydrazide
CID 135411352
2-(2,6-dibromo-4-methylanilino)-N'-[(Z)-(5-methoxy-3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]acetohydrazide
CID 135492212
N'-(2-hydroxy-3-methoxy-5-nitrobenzylidene)-2-(hydroxyamino)propanehydrazide
CID 156025441
N-[(Z)-(4,5-dimethoxy-2-nitrophenyl)methylideneamino]-2-[3-(trifluoromethyl)anilino]acetamide
CID 125543686
N-(2-fluorophenyl)-N'-[(Z)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813862
N-(2-fluorophenyl)-N'-[(E)-(4-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]oxamide
CID 135813863

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide (CID 135957589) is 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is COc1cc([N+](=O)[O-])cc(/C=N/NC(=O)CNc2cccc(Cl)c2)c1O.
What is the InChIKey of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
The InChIKey is YKEWNRNGSHBBRD-UFWORHAWSA-N. The full InChI is InChI=1S/C16H15ClN4O5/c1-26-14-7-13(21(24)25)5-10(16(14)23)8-19-20-15(22)9-18-12-4-2-3-11(17)6-12/h2-8,18,23H,9H2,1H3,(H,20,22)/b19-8+.
What are the key properties of 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide?
2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide has a molecular weight of 378.77 g/mol, XLogP of 2.52, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-N-[(E)-(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 135957589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).