(2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid

C11H11BrO2 — CID 135375819

IUPAC(2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid
SMILESC=C[C@](C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H11BrO2/c1-3-11(2,10(13)14)8-5-4-6-9(12)7-8/h3-7H,1H2,2H3,(H,13,14)/t11-/m0/s1
InChIKeyIKKFKLMOPGBFDK-NSHDSACASA-N
MW255.11 g/mol
LogP2.98
Rot. Bonds3

About (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid

(2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid (PubChem CID 135375819) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid.

Molecular Properties

Compound Name(2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid
PubChem CID135375819
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Name(2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid
SMILESC=C[C@](C)(C(=O)O)c1cccc(Br)c1
InChIInChI=1S/C11H11BrO2/c1-3-11(2,10(13)14)8-5-4-6-9(12)7-8/h3-7H,1H2,2H3,(H,13,14)/t11-/m0/s1
InChIKeyIKKFKLMOPGBFDK-NSHDSACASA-N
XLogP2.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (2S)-2-(3-bromophenyl)-2-methylbut-3-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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid?
The IUPAC name of (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid (CID 135375819) is (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid.
What is the SMILES notation for (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid?
The canonical SMILES for (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid is C=C[C@](C)(C(=O)O)c1cccc(Br)c1.
What is the InChIKey of (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid?
The InChIKey is IKKFKLMOPGBFDK-NSHDSACASA-N. The full InChI is InChI=1S/C11H11BrO2/c1-3-11(2,10(13)14)8-5-4-6-9(12)7-8/h3-7H,1H2,2H3,(H,13,14)/t11-/m0/s1.
What are the key properties of (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid?
(2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid has a molecular weight of 255.11 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-bromophenyl)-2-methylbut-3-enoic acid is sourced from PubChem (CID 135375819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).