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

C13H12BrClN2O4 — CID 76992025

IUPAC4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H12BrClN2O4/c1-6(7(2)12(19)20)11(18)17-13(21)16-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeySTOJQAIFLQIZTD-UHFFFAOYSA-N
MW375.61 g/mol
LogP3.17
Rot. Bonds3

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

4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992025) has the molecular formula C13H12BrClN2O4 and a molecular weight of 375.61 g/mol. Its IUPAC name is 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992025
Molecular FormulaC13H12BrClN2O4
Molecular Weight375.61 g/mol
Exact Mass373.97
IUPAC Name4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C13H12BrClN2O4/c1-6(7(2)12(19)20)11(18)17-13(21)16-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H,19,20)(H2,16,17,18,21)
InChIKeySTOJQAIFLQIZTD-UHFFFAOYSA-N
XLogP3.17
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.61
LogP ≤ 53.17
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

1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 43347448
(Z)-4-(2,4-dichloroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 63266947
methyl 2-(4-bromo-2-chloroanilino)-2-oxoacetate
CID 112683071
(4-bromo-2-chlorophenyl)urea
CID 60759349
4-[5-bromo-2-(dimethylamino)anilino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992511
(2S)-2-[(4-bromo-2-chlorophenyl)carbamoylamino]-3,3-dimethylbutanoic acid
CID 61194468
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
4-(5-bromo-2-fluoroanilino)-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76991537
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
1-(4-bromo-2-chlorophenyl)-3-(4-chloro-2,5-dimethoxyphenyl)urea
CID 1296806

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992025) is 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is CC(C(=O)O)=C(C)C(=O)NC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is STOJQAIFLQIZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O4/c1-6(7(2)12(19)20)11(18)17-13(21)16-10-4-3-8(14)5-9(10)15/h3-5H,1-2H3,(H,19,20)(H2,16,17,18,21).
What are the key properties of 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 375.61 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).