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

C10H8BrNO3 — CID 708586

IUPAC(E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=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)/b5-4+
InChIKeyACABGZCLDYKQMC-SNAWJCMRSA-N
MW270.08 g/mol
LogP2.03
Rot. Bonds3

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

(E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid (PubChem CID 708586) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid
PubChem CID708586
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name(E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=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)/b5-4+
InChIKeyACABGZCLDYKQMC-SNAWJCMRSA-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 (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid (CID 708586) is (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)Nc1cccc(Br)c1.
What is the InChIKey of (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid?
The InChIKey is ACABGZCLDYKQMC-SNAWJCMRSA-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)/b5-4+.
What are the key properties of (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid?
(E)-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 (E)-4-(3-bromoanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 708586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).