4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid

C12H11BrN2O5 — CID 77069957

IUPAC4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(Br)c(NC(=O)NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C12H11BrN2O5/c1-20-7-2-3-8(13)9(6-7)14-12(19)15-10(16)4-5-11(17)18/h2-6H,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQFZLNSHVMUPWTG-UHFFFAOYSA-N
MW343.13 g/mol
LogP1.75
Rot. Bonds4

About 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid

4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid (PubChem CID 77069957) has the molecular formula C12H11BrN2O5 and a molecular weight of 343.13 g/mol. Its IUPAC name is 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
PubChem CID77069957
Molecular FormulaC12H11BrN2O5
Molecular Weight343.13 g/mol
Exact Mass341.99
IUPAC Name4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid
SMILESCOc1ccc(Br)c(NC(=O)NC(=O)C=CC(=O)O)c1
InChIInChI=1S/C12H11BrN2O5/c1-20-7-2-3-8(13)9(6-7)14-12(19)15-10(16)4-5-11(17)18/h2-6H,1H3,(H,17,18)(H2,14,15,16,19)
InChIKeyQFZLNSHVMUPWTG-UHFFFAOYSA-N
XLogP1.75
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.13
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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
N-(2-bromo-5-methoxyphenyl)pentanamide
CID 62416800
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-2-hydroxybutanoic acid
CID 107840288
N-(2-bromo-5-methoxyphenyl)-4-methoxybenzamide
CID 62416430
N-(2-bromo-5-methoxyphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 76943432
(2S)-2-[(2-bromo-5-methoxyphenyl)carbamoylamino]hexanoic acid
CID 107146231
4-[(4-bromo-3-fluorophenyl)carbamoylamino]-4-oxobut-2-enoic acid
CID 77069396
4-amino-N-(2-bromo-5-methoxyphenyl)-2-methylbutanamide
CID 80545007
(2R)-2-amino-N-(2-bromo-5-methoxyphenyl)pentanamide
CID 113264050
(E)-4-[4-methoxy-2-(trifluoromethyl)anilino]-4-oxobut-2-enoic acid
CID 60940535
N-(2-bromo-5-methoxyphenyl)-2-iodobenzamide
CID 62416238
N-(2-bromo-5-methoxyphenyl)-3-phenoxypropanamide
CID 62416404

Frequently Asked Questions

What is the IUPAC name of 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid (CID 77069957) is 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid is COc1ccc(Br)c(NC(=O)NC(=O)C=CC(=O)O)c1.
What is the InChIKey of 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
The InChIKey is QFZLNSHVMUPWTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O5/c1-20-7-2-3-8(13)9(6-7)14-12(19)15-10(16)4-5-11(17)18/h2-6H,1H3,(H,17,18)(H2,14,15,16,19).
What are the key properties of 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid?
4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid has a molecular weight of 343.13 g/mol, XLogP of 1.75, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-bromo-5-methoxyphenyl)carbamoylamino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 77069957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).