2-[iodo(phenyl)methyl]prop-2-enoic acid

C10H9IO2 — CID 20574614

IUPAC2-[iodo(phenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(I)c1ccccc1
InChIInChI=1S/C10H9IO2/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13)
InChIKeyFSKOHHWBSBVSGT-UHFFFAOYSA-N
MW288.08 g/mol
LogP2.80
Rot. Bonds3

About 2-[iodo(phenyl)methyl]prop-2-enoic acid

2-[iodo(phenyl)methyl]prop-2-enoic acid (PubChem CID 20574614) has the molecular formula C10H9IO2 and a molecular weight of 288.08 g/mol. Its IUPAC name is 2-[iodo(phenyl)methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[iodo(phenyl)methyl]prop-2-enoic acid
PubChem CID20574614
Molecular FormulaC10H9IO2
Molecular Weight288.08 g/mol
Exact Mass287.96
IUPAC Name2-[iodo(phenyl)methyl]prop-2-enoic acid
SMILESC=C(C(=O)O)C(I)c1ccccc1
InChIInChI=1S/C10H9IO2/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13)
InChIKeyFSKOHHWBSBVSGT-UHFFFAOYSA-N
XLogP2.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-iodo-2-phenylacetic acid
CID 142067651
2-methylidene-3-phenylbutanedioic acid
CID 22013183
1-iodo-1-phenylpropan-2-one
CID 11322912
2-methylidene-3-phenylpent-4-enoic acid
CID 10352456
3-hydroxy-2-methylidene-4-phenylpentanoic acid
CID 15082521
(3S,4S)-4-hydroxy-3-iodo-2-oxo-4-phenylbutanoic acid
CID 134992878
2-benzhydryl-1-phenylprop-2-en-1-one
CID 102189131
oxalic acid;1-phenylpropylbenzene
CID 67824543
methyl 2-benzhydrylprop-2-enoate
CID 67016942
(2R)-2-amino-2-((1,2,3,4,5,6-13C6)cyclohexatrienyl)acetic acid
CID 71309299
2-phenylpropanebis(thioic S-acid)
CID 146504677
2-amino-2-phenylacetic acid;benzene
CID 18446848

Frequently Asked Questions

What is the IUPAC name of 2-[iodo(phenyl)methyl]prop-2-enoic acid?
The IUPAC name of 2-[iodo(phenyl)methyl]prop-2-enoic acid (CID 20574614) is 2-[iodo(phenyl)methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[iodo(phenyl)methyl]prop-2-enoic acid?
The canonical SMILES for 2-[iodo(phenyl)methyl]prop-2-enoic acid is C=C(C(=O)O)C(I)c1ccccc1.
What is the InChIKey of 2-[iodo(phenyl)methyl]prop-2-enoic acid?
The InChIKey is FSKOHHWBSBVSGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9IO2/c1-7(10(12)13)9(11)8-5-3-2-4-6-8/h2-6,9H,1H2,(H,12,13).
What are the key properties of 2-[iodo(phenyl)methyl]prop-2-enoic acid?
2-[iodo(phenyl)methyl]prop-2-enoic acid has a molecular weight of 288.08 g/mol, XLogP of 2.80, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[iodo(phenyl)methyl]prop-2-enoic acid is sourced from PubChem (CID 20574614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).