4-(3-bromoanilino)-4-oxobut-2-enoic acid

C10H8BrNO3 — CID 708585

IUPAC4-(3-bromoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C10H8BrNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKeyACABGZCLDYKQMC-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.03
Rot. Bonds3

About 4-(3-bromoanilino)-4-oxobut-2-enoic acid

4-(3-bromoanilino)-4-oxobut-2-enoic acid (PubChem CID 708585) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 4-(3-bromoanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(3-bromoanilino)-4-oxobut-2-enoic acid
PubChem CID708585
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name4-(3-bromoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1cccc(Br)c1
InChIInChI=1S/C10H8BrNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKeyACABGZCLDYKQMC-UHFFFAOYSA-N
XLogP2.03
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]anilino]-4-oxobut-2-enoic acid;hydroiodide
CID 87259063
N-(3-bromophenyl)-4-chlorobut-2-enamide
CID 123887531
(E)-4-(3-iodoanilino)-4-oxobut-2-enoic acid
CID 754037
(Z)-4-anilino-4-oxobut-2-enoic acid;lanthanum
CID 175590215
(2Z)-N-(3-bromophenyl)-2-hydroxyiminoacetamide
CID 6401110
3-(3-bromophenyl)-N-phenylprop-2-enamide
CID 73014355
(E)-4-[3-(aminomethyl)anilino]-4-oxobut-2-enoic acid
CID 155104878
(Z)-4-(4-bromo-3-methylanilino)-4-oxobut-2-enoic acid
CID 28811119
(E)-N-(3-bromophenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 8713833
(E)-3-(4-acetamidophenyl)-N-(3-bromophenyl)prop-2-enamide
CID 35437293
(E)-N-(3-bromophenyl)-3-(furan-2-yl)prop-2-enamide
CID 963809
(E)-N-(3-bromophenyl)-3-(5-bromothiophen-2-yl)prop-2-enamide
CID 129245252

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(3-bromoanilino)-4-oxobut-2-enoic acid (CID 708585) is 4-(3-bromoanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(3-bromoanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(3-bromoanilino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1cccc(Br)c1.
What is the InChIKey of 4-(3-bromoanilino)-4-oxobut-2-enoic acid?
The InChIKey is ACABGZCLDYKQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(14)15/h1-6H,(H,12,13)(H,14,15).
What are the key properties of 4-(3-bromoanilino)-4-oxobut-2-enoic acid?
4-(3-bromoanilino)-4-oxobut-2-enoic acid has a molecular weight of 270.08 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 708585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).