4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

C12H11ClN2O5 — CID 76991515

IUPAC4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O5/c1-6(7(2)12(17)18)11(16)14-8-3-4-9(13)10(5-8)15(19)20/h3-5H,1-2H3,(H,14,16)(H,17,18)
InChIKeyYJZMWYCDLQXHSP-UHFFFAOYSA-N
MW298.68 g/mol
LogP2.61
Rot. Bonds4

About 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid

4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76991515) has the molecular formula C12H11ClN2O5 and a molecular weight of 298.68 g/mol. Its IUPAC name is 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76991515
Molecular FormulaC12H11ClN2O5
Molecular Weight298.68 g/mol
Exact Mass298.04
IUPAC Name4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H11ClN2O5/c1-6(7(2)12(17)18)11(16)14-8-3-4-9(13)10(5-8)15(19)20/h3-5H,1-2H3,(H,14,16)(H,17,18)
InChIKeyYJZMWYCDLQXHSP-UHFFFAOYSA-N
XLogP2.61
TPSA109.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.68
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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-(4-ethyl-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992988
methyl 2-(4-chloro-3-nitroanilino)-2-oxoacetate
CID 103601678
N-(4-chloro-3-nitrophenyl)-N'-(3,5-dimethylphenyl)oxamide
CID 108512821
N'-tert-butyl-N-(4-chloro-3-nitrophenyl)oxamide
CID 108506810
N'-(4-chloro-3-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]oxamide
CID 108512875
1-(4-chloro-3-nitrophenyl)-3-methylurea
CID 47173770
N-(4-chloro-3-nitrophenyl)-N'-(2,6-dichlorophenyl)oxamide
CID 108512848
N'-(3-chloro-4-fluorophenyl)-N-(4-chloro-3-nitrophenyl)oxamide
CID 108512810
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
N'-(4-chloro-3-nitrophenyl)-N-(4-phenoxyphenyl)oxamide
CID 108511578
N-(4-chloro-3-nitrophenyl)-N'-(2,4,4-trimethylpentan-2-yl)oxamide
CID 108512763
N'-(4-chloro-3-nitrophenyl)-N-(3-methylsulfanylphenyl)oxamide
CID 108512717

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76991515) is 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is YJZMWYCDLQXHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O5/c1-6(7(2)12(17)18)11(16)14-8-3-4-9(13)10(5-8)15(19)20/h3-5H,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid?
4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 298.68 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76991515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).