4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate

C17H14ClN4O6- — CID 8897281

IUPAC4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H15ClN4O6/c1-2-28-14-7-10(6-13(15(14)23)22(26)27)9-19-21-17(25)16(24)20-12-5-3-4-11(18)8-12/h3-9,23H,2H2,1H3,(H,20,24)(H,21,25)/p-1/b19-9-
InChIKeyKAZBPYKKFKUWQR-OCKHKDLRSA-M
MW405.77 g/mol
LogP1.81
Rot. Bonds6

About 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate

4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate (PubChem CID 8897281) has the molecular formula C17H14ClN4O6- and a molecular weight of 405.77 g/mol. Its IUPAC name is 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate.

Molecular Properties

Compound Name4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
PubChem CID8897281
Molecular FormulaC17H14ClN4O6-
Molecular Weight405.77 g/mol
Exact Mass405.06
IUPAC Name4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
SMILESCCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1[O-]
InChIInChI=1S/C17H15ClN4O6/c1-2-28-14-7-10(6-13(15(14)23)22(26)27)9-19-21-17(25)16(24)20-12-5-3-4-11(18)8-12/h3-9,23H,2H2,1H3,(H,20,24)(H,21,25)/p-1/b19-9-
InChIKeyKAZBPYKKFKUWQR-OCKHKDLRSA-M
XLogP1.81
TPSA145.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.77
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', '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'}

Analyze 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-chlorophenyl)-N'-[(3-ethoxy-4-propoxyphenyl)methylideneamino]oxamide
CID 4135098
2-ethoxy-4-[(E)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]-6-nitrophenolate
CID 135783746
N-(3-chlorophenyl)-N'-[(Z)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]oxamide
CID 136693036
N-(3-chlorophenyl)-N'-[(3-nitrophenyl)methylideneamino]oxamide
CID 606165
4-[(Z)-[(2-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate
CID 7369614
N-(3-chlorophenyl)-N'-[(Z)-[3-ethoxy-4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]oxamide
CID 126174886
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,5-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126265658
1-[(Z)-(4-butoxy-3-methoxy-5-nitrophenyl)methylideneamino]-3-(3-chlorophenyl)urea
CID 110531249
N-(3-chlorophenyl)-N'-[(Z)-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]-3-ethoxyphenyl]methylideneamino]oxamide
CID 126278758
1-(4-chlorophenyl)-3-[(Z)-(3-ethoxy-4-hydroxy-5-nitrophenyl)methylideneamino]urea
CID 136781838
N-(3-chlorophenyl)-N'-[(4-hydroxy-3-methoxyphenyl)methylideneamino]oxamide
CID 3102361
N-(3-chlorophenyl)-N'-[(Z)-(3-hydroxyphenyl)methylideneamino]oxamide
CID 94848465

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
The IUPAC name of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate (CID 8897281) is 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate.
What is the SMILES notation for 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
The canonical SMILES for 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate is CCOc1cc(/C=N\NC(=O)C(=O)Nc2cccc(Cl)c2)cc([N+](=O)[O-])c1[O-].
What is the InChIKey of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
The InChIKey is KAZBPYKKFKUWQR-OCKHKDLRSA-M. The full InChI is InChI=1S/C17H15ClN4O6/c1-2-28-14-7-10(6-13(15(14)23)22(26)27)9-19-21-17(25)16(24)20-12-5-3-4-11(18)8-12/h3-9,23H,2H2,1H3,(H,20,24)(H,21,25)/p-1/b19-9-.
What are the key properties of 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate?
4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate has a molecular weight of 405.77 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-[[2-(3-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-ethoxy-6-nitrophenolate is sourced from PubChem (CID 8897281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).