(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid

C11H8Br2N2O4 — CID 109374331

IUPAC(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C11H8Br2N2O4/c12-6-1-2-8(7(13)5-6)14-11(19)15-9(16)3-4-10(17)18/h1-5H,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyGXLOKTWZSNAGHS-ONEGZZNKSA-N
MW392.00 g/mol
LogP2.50
Rot. Bonds3

About (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 109374331) has the molecular formula C11H8Br2N2O4 and a molecular weight of 392.00 g/mol. Its IUPAC name is (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID109374331
Molecular FormulaC11H8Br2N2O4
Molecular Weight392.00 g/mol
Exact Mass389.89
IUPAC Name(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Br)cc1Br
InChIInChI=1S/C11H8Br2N2O4/c12-6-1-2-8(7(13)5-6)14-11(19)15-9(16)3-4-10(17)18/h1-5H,(H,17,18)(H2,14,15,16,19)/b4-3+
InChIKeyGXLOKTWZSNAGHS-ONEGZZNKSA-N
XLogP2.50
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.00
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid 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

(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 43347448
2-chloro-N-[(2,4-dibromophenyl)carbamoyl]acetamide
CID 61475658
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069957
(E)-4-[(2,4-difluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746433
(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 109374324
1-(2,4-dibromophenyl)-3-ethylurea
CID 102364568
3-[(2,4-dibromophenyl)carbamoylamino]propanoic acid
CID 54954210
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
3-(2,4-dibromoanilino)-3-oxopropanoic acid
CID 62230789
(E)-4-(4-bromo-2-cyanoanilino)-4-oxobut-2-enoic acid
CID 82702737
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
(Z)-4-(2-bromo-4-but-2-en-2-ylanilino)-4-oxobut-2-enoic acid
CID 70491213

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 109374331) is (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Br)cc1Br.
What is the InChIKey of (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is GXLOKTWZSNAGHS-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8Br2N2O4/c12-6-1-2-8(7(13)5-6)14-11(19)15-9(16)3-4-10(17)18/h1-5H,(H,17,18)(H2,14,15,16,19)/b4-3+.
What are the key properties of (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 392.00 g/mol, XLogP of 2.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 109374331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).