(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid

C9H8BrNO2 — CID 131240155

IUPAC(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
SMILESNc1ccc(/C=C/C(=O)O)c(Br)c1
InChIInChI=1S/C9H8BrNO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,11H2,(H,12,13)/b4-2+
InChIKeyIBGGKQHJMLIJHT-DUXPYHPUSA-N
MW242.07 g/mol
LogP2.13
Rot. Bonds2

About (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid

(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid (PubChem CID 131240155) has the molecular formula C9H8BrNO2 and a molecular weight of 242.07 g/mol. Its IUPAC name is (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
PubChem CID131240155
Molecular FormulaC9H8BrNO2
Molecular Weight242.07 g/mol
Exact Mass240.97
IUPAC Name(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid
SMILESNc1ccc(/C=C/C(=O)O)c(Br)c1
InChIInChI=1S/C9H8BrNO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,11H2,(H,12,13)/b4-2+
InChIKeyIBGGKQHJMLIJHT-DUXPYHPUSA-N
XLogP2.13
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.07
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-bromo-4-tert-butylphenyl)prop-2-enoic acid
CID 68870467
3-[4-amino-2-(2-chloroethyl)phenyl]prop-2-enoic acid
CID 67571447
(E)-3-(5-amino-2-hydrazinylphenyl)prop-2-enoic acid
CID 131243508
3-(2-amino-5-bromophenyl)prop-2-enoic acid
CID 154064059
3-(4-amino-2-diethylphosphanylphenyl)prop-2-enoic acid
CID 67610323
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-(4-bromo-2-hydroxyphenyl)prop-2-enoic acid
CID 169461099
(E)-3-(5-amino-1H-indol-3-yl)prop-2-enoic acid;hydrochloride
CID 170872349
(E)-3-[2-bromo-4-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 167530765
(E)-1-(4-aminophenyl)-3-(2-bromo-4-hydroxyphenyl)prop-2-en-1-one
CID 166741314
(E)-3-(4-bromo-2-hydrazinylphenyl)prop-2-enoic acid
CID 118839664
(E)-3-(4-bromo-2-chlorophenyl)prop-2-enoic acid
CID 52982958

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid (CID 131240155) is (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid is Nc1ccc(/C=C/C(=O)O)c(Br)c1.
What is the InChIKey of (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid?
The InChIKey is IBGGKQHJMLIJHT-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H8BrNO2/c10-8-5-7(11)3-1-6(8)2-4-9(12)13/h1-5H,11H2,(H,12,13)/b4-2+.
What are the key properties of (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid?
(E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid has a molecular weight of 242.07 g/mol, XLogP of 2.13, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-amino-2-bromophenyl)prop-2-enoic acid is sourced from PubChem (CID 131240155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).