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

C10H8BrNO3 — CID 709260

IUPAC4-(2-bromoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1Br
InChIInChI=1S/C10H8BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKeyCJHBOIXAXNGQNF-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.03
Rot. Bonds3

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

4-(2-bromoanilino)-4-oxobut-2-enoic acid (PubChem CID 709260) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 4-(2-bromoanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-bromoanilino)-4-oxobut-2-enoic acid
PubChem CID709260
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name4-(2-bromoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)C=CC(=O)Nc1ccccc1Br
InChIInChI=1S/C10H8BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15)
InChIKeyCJHBOIXAXNGQNF-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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Frequently Asked Questions

What is the IUPAC name of 4-(2-bromoanilino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-bromoanilino)-4-oxobut-2-enoic acid (CID 709260) is 4-(2-bromoanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-bromoanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-bromoanilino)-4-oxobut-2-enoic acid is O=C(O)C=CC(=O)Nc1ccccc1Br.
What is the InChIKey of 4-(2-bromoanilino)-4-oxobut-2-enoic acid?
The InChIKey is CJHBOIXAXNGQNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-7-3-1-2-4-8(7)12-9(13)5-6-10(14)15/h1-6H,(H,12,13)(H,14,15).
What are the key properties of 4-(2-bromoanilino)-4-oxobut-2-enoic acid?
4-(2-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-(2-bromoanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 709260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).