(E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid

C10H9BrO2 — CID 5325981

IUPAC(E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H9BrO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5+
InChIKeyOGRUHQXSAHUXOT-FNORWQNLSA-N
MW241.08 g/mol
LogP2.94
Rot. Bonds2

About (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid

(E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid (PubChem CID 5325981) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid
PubChem CID5325981
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name(E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid
SMILESC/C(=C\c1cccc(Br)c1)C(=O)O
InChIInChI=1S/C10H9BrO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5+
InChIKeyOGRUHQXSAHUXOT-FNORWQNLSA-N
XLogP2.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-3-(3-bromophenyl)-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid (CID 5325981) is (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid is C/C(=C\c1cccc(Br)c1)C(=O)O.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid?
The InChIKey is OGRUHQXSAHUXOT-FNORWQNLSA-N. The full InChI is InChI=1S/C10H9BrO2/c1-7(10(12)13)5-8-3-2-4-9(11)6-8/h2-6H,1H3,(H,12,13)/b7-5+.
What are the key properties of (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid?
(E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid has a molecular weight of 241.08 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-methylprop-2-enoic acid is sourced from PubChem (CID 5325981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).