(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid

C11H8BrClN2O4 — CID 43347448

IUPAC(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClN2O4/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+
InChIKeyUEBIFTACROIJGM-ONEGZZNKSA-N
MW347.55 g/mol
LogP2.39
Rot. Bonds3

About (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid

(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 43347448) has the molecular formula C11H8BrClN2O4 and a molecular weight of 347.55 g/mol. Its IUPAC name is (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID43347448
Molecular FormulaC11H8BrClN2O4
Molecular Weight347.55 g/mol
Exact Mass345.94
IUPAC Name(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Br)cc1Cl
InChIInChI=1S/C11H8BrClN2O4/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+
InChIKeyUEBIFTACROIJGM-ONEGZZNKSA-N
XLogP2.39
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.55
LogP ≤ 52.39
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

(E)-4-[(2,4-dibromophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 109374331
(E)-4-[(4-chloro-2-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 109374324
1-(4-bromo-2-chlorophenyl)-3-methylurea
CID 21161446
4-[(4-bromo-2-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992025
N-(4-bromo-2-chlorophenyl)-2-ethylbutanamide
CID 17312049
(E)-4-[(2,4-difluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746433
N-(4-bromo-2-chlorophenyl)-2-hydroxyacetamide
CID 43558842
(4-bromo-2-chlorophenyl)urea
CID 60759349
2-[(4-bromo-2-chlorophenyl)carbamoylamino]butanoic acid
CID 61195408
3-[(4-bromo-2-chlorophenyl)carbamoylamino]-2-methylpropanoic acid
CID 62668651
(E)-4-[(3,5-dimethylphenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 28746437
7-[(4-bromo-2-chlorophenyl)carbamoylamino]heptanoic acid
CID 61195031

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 43347448) is (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)NC(=O)Nc1ccc(Br)cc1Cl.
What is the InChIKey of (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is UEBIFTACROIJGM-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H8BrClN2O4/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-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid?
(E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 347.55 g/mol, XLogP of 2.39, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-bromo-2-chlorophenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 43347448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).