3-[2-(bromomethyl)phenyl]prop-2-enoic acid

C10H9BrO2 — CID 54011364

IUPAC3-[2-(bromomethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1CBr
InChIInChI=1S/C10H9BrO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,7H2,(H,12,13)
InChIKeyKSPGBXOXQBPXSC-UHFFFAOYSA-N
MW241.08 g/mol
LogP2.68
Rot. Bonds3

About 3-[2-(bromomethyl)phenyl]prop-2-enoic acid

3-[2-(bromomethyl)phenyl]prop-2-enoic acid (PubChem CID 54011364) has the molecular formula C10H9BrO2 and a molecular weight of 241.08 g/mol. Its IUPAC name is 3-[2-(bromomethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(bromomethyl)phenyl]prop-2-enoic acid
PubChem CID54011364
Molecular FormulaC10H9BrO2
Molecular Weight241.08 g/mol
Exact Mass239.98
IUPAC Name3-[2-(bromomethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccccc1CBr
InChIInChI=1S/C10H9BrO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,7H2,(H,12,13)
InChIKeyKSPGBXOXQBPXSC-UHFFFAOYSA-N
XLogP2.68
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 ≤ 52.68
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

(E)-3-(2-ethylphenyl)prop-2-enoic acid
CID 6198622
(E)-3-(2-benzylphenyl)prop-2-enoic acid
CID 22364524
(E)-3-[2-(diethylaminomethyl)phenyl]prop-2-enoic acid
CID 94233008
3-[2-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909271
(E)-3-[2-[(2-hydroxyphenyl)methyl]phenyl]prop-2-enoic acid
CID 67513277
(E)-3-[2-(3-oxopropyl)phenyl]prop-2-enoic acid
CID 166641973
(E)-3-[2-[(dimethylamino)methyl]phenyl]prop-2-enoic acid
CID 82239064
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
(Z)-3-(2-hydroxyphenyl)prop-2-enoic acid
CID 5280841
3-[2-[(2-methylphenoxy)methyl]phenyl]prop-2-enoic acid
CID 76908599
(E)-3-[2-(1-ethoxypropan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 103489613
(E)-3-[2-(bromomethyl)-4-cyanophenyl]prop-2-enoic acid
CID 118821360

Frequently Asked Questions

What is the IUPAC name of 3-[2-(bromomethyl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-(bromomethyl)phenyl]prop-2-enoic acid (CID 54011364) is 3-[2-(bromomethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(bromomethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(bromomethyl)phenyl]prop-2-enoic acid is O=C(O)C=Cc1ccccc1CBr.
What is the InChIKey of 3-[2-(bromomethyl)phenyl]prop-2-enoic acid?
The InChIKey is KSPGBXOXQBPXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO2/c11-7-9-4-2-1-3-8(9)5-6-10(12)13/h1-6H,7H2,(H,12,13).
What are the key properties of 3-[2-(bromomethyl)phenyl]prop-2-enoic acid?
3-[2-(bromomethyl)phenyl]prop-2-enoic acid has a molecular weight of 241.08 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(bromomethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 54011364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).