4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid

C18H13ClN4O6 — CID 6290881

IUPAC4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(N/N=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13ClN4O6/c19-13(9-11-1-7-15(8-2-11)23(28)29)10-20-22-17(25)16(24)21-14-5-3-12(4-6-14)18(26)27/h1-10H,(H,21,24)(H,22,25)(H,26,27)/b13-9-,20-10-
InChIKeyVAZSWYMUYICMRR-DAIOXCCDSA-N
MW416.78 g/mol
LogP2.61
Rot. Bonds6

About 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid

4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid (PubChem CID 6290881) has the molecular formula C18H13ClN4O6 and a molecular weight of 416.78 g/mol. Its IUPAC name is 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
PubChem CID6290881
Molecular FormulaC18H13ClN4O6
Molecular Weight416.78 g/mol
Exact Mass416.05
IUPAC Name4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid
SMILESO=C(N/N=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H13ClN4O6/c19-13(9-11-1-7-15(8-2-11)23(28)29)10-20-22-17(25)16(24)21-14-5-3-12(4-6-14)18(26)27/h1-10H,(H,21,24)(H,22,25)(H,26,27)/b13-9-,20-10-
InChIKeyVAZSWYMUYICMRR-DAIOXCCDSA-N
XLogP2.61
TPSA151.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.78
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

N-(4-carbamoylphenyl)-N'-[(E)-(4-nitrophenyl)methylideneamino]oxamide
CID 19661491
N-(4-fluorophenyl)-N'-[(4-nitrophenyl)methylideneamino]oxamide
CID 4187128
N,N'-bis[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6163815
N-(4-ethoxyphenyl)-N'-[(Z)-(4-nitrophenyl)methylideneamino]oxamide
CID 6187350
N'-[(Z)-(2-chlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833568
4-[[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 3825243
N'-[(Z)-(2,4-dichlorophenyl)methylideneamino]-N-(4-nitrophenyl)oxamide
CID 94833575
4-[[2,2-dimethyl-4-(4-nitrophenyl)-4-oxobutanoyl]amino]benzoic acid
CID 162201246
cesium;hydride;4-nitrobenzoic acid
CID 174438488
N-[(E)-3-anilino-3-oxo-1-phenylprop-1-en-2-yl]-4-nitrobenzamide
CID 1358748
4-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]benzoic acid
CID 6896328
3-[[(Z)-2-cyano-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 124552077

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid (CID 6290881) is 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid is O=C(N/N=C\C(Cl)=C\c1ccc([N+](=O)[O-])cc1)C(=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
The InChIKey is VAZSWYMUYICMRR-DAIOXCCDSA-N. The full InChI is InChI=1S/C18H13ClN4O6/c19-13(9-11-1-7-15(8-2-11)23(28)29)10-20-22-17(25)16(24)21-14-5-3-12(4-6-14)18(26)27/h1-10H,(H,21,24)(H,22,25)(H,26,27)/b13-9-,20-10-.
What are the key properties of 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid?
4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid has a molecular weight of 416.78 g/mol, XLogP of 2.61, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2Z)-2-[(Z)-2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-2-oxoacetyl]amino]benzoic acid is sourced from PubChem (CID 6290881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).