4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H13ClN2O4 — CID 76992167

IUPAC4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4/c1-7(8(2)12(18)19)11(17)16-13(20)15-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyXELSGDUVJSYJCL-UHFFFAOYSA-N
MW296.71 g/mol
LogP2.41
Rot. Bonds3

About 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992167) has the molecular formula C13H13ClN2O4 and a molecular weight of 296.71 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992167
Molecular FormulaC13H13ClN2O4
Molecular Weight296.71 g/mol
Exact Mass296.06
IUPAC Name4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O4/c1-7(8(2)12(18)19)11(17)16-13(20)15-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,18,19)(H2,15,16,17,20)
InChIKeyXELSGDUVJSYJCL-UHFFFAOYSA-N
XLogP2.41
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(3-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992132
2,3-dimethyl-4-[(4-methylsulfanylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 76991932
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
N-[(4-chlorophenyl)carbamoyl]butanamide
CID 4102985
1-(4-chlorophenyl)-3-(2-methylprop-1-enyl)urea
CID 108909875
1-(4-chlorophenyl)-3-(2-oxopropyl)urea
CID 64994340
(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266947
N-[4-(4-chlorophenoxy)phenyl]-2-methylprop-2-enamide
CID 139520073
N-[4-(4-chloroanilino)phenyl]acetamide
CID 71397904
4-[(4-chlorophenyl)carbamoylamino]benzamide
CID 730344
1-tert-butyl-3-(4-chlorophenyl)urea
CID 709303
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992167) is 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is XELSGDUVJSYJCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O4/c1-7(8(2)12(18)19)11(17)16-13(20)15-10-5-3-9(14)4-6-10/h3-6H,1-2H3,(H,18,19)(H2,15,16,17,20).
What are the key properties of 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 296.71 g/mol, XLogP of 2.41, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).