2-(bromomethyl)-3-phenylprop-2-enoic acid

C10H9BrO2 — CID 4155481

IUPAC2-(bromomethyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)CBr
InChIInChI=1S/C10H9BrO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)
InChIKeyPBFLFNQSKSBNRO-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.55
Rot. Bonds3

About 2-(bromomethyl)-3-phenylprop-2-enoic acid

2-(bromomethyl)-3-phenylprop-2-enoic acid (PubChem CID 4155481) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 2-(bromomethyl)-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3-phenylprop-2-enoic acid
PubChem CID4155481
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name2-(bromomethyl)-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)CBr
InChIInChI=1S/C10H9BrO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13)
InChIKeyPBFLFNQSKSBNRO-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.08
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(bromomethyl)-1,3-diphenylprop-2-en-1-one
CID 5475883
(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
CID 23443537
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
(E)-3-(hydroxymethyl)-2-oxo-4-phenylbut-3-enoic acid
CID 138679673
2-(bromomethyl)-3-(3,5-difluorophenyl)prop-2-enoic acid
CID 54236031
(2E)-2-benzylidenehexanoic acid
CID 5354388
(2Z)-2-benzylidene-4-phenylbutanoic acid
CID 131987108
(2E)-2-benzylidene-5-oxohexanoic acid
CID 134845903
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54436128
(2E)-2-benzylideneheptanoic acid
CID 14318164
2-benzylidene-4-methoxybutanoic acid
CID 150039493
(2Z)-2-benzylidene-5-methylhexanoic acid
CID 70273739

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-phenylprop-2-enoic acid?
The IUPAC name of 2-(bromomethyl)-3-phenylprop-2-enoic acid (CID 4155481) is 2-(bromomethyl)-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-(bromomethyl)-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-(bromomethyl)-3-phenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)CBr.
What is the InChIKey of 2-(bromomethyl)-3-phenylprop-2-enoic acid?
The InChIKey is PBFLFNQSKSBNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,12,13).
What are the key properties of 2-(bromomethyl)-3-phenylprop-2-enoic acid?
2-(bromomethyl)-3-phenylprop-2-enoic acid has a molecular weight of 241.08 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-phenylprop-2-enoic acid is sourced from PubChem (CID 4155481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).