2-benzyl-3-iodopropanoic acid

C10H11IO2 — CID 1542

IUPAC2-benzyl-3-iodopropanoic acid
SMILESO=C(O)C(CI)Cc1ccccc1
InChIInChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)
InChIKeyCRYXPGIJLMKFPX-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.36
Rot. Bonds4

About 2-benzyl-3-iodopropanoic acid

2-benzyl-3-iodopropanoic acid (PubChem CID 1542) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is 2-benzyl-3-iodopropanoic acid.

Molecular Properties

Compound Name2-benzyl-3-iodopropanoic acid
PubChem CID1542
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Name2-benzyl-3-iodopropanoic acid
SMILESO=C(O)C(CI)Cc1ccccc1
InChIInChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13)
InChIKeyCRYXPGIJLMKFPX-UHFFFAOYSA-N
XLogP2.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.36
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'}

Analyze 2-benzyl-3-iodopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(iodomethyl)-3-(4-methylphenyl)propanoic acid
CID 11779777
azane;2-benzyl-3-hydroxypropanoic acid
CID 70116076
4-amino-2-benzylbutanoic acid
CID 16679765
2-benzyl-4-methylpentanoic acid
CID 15416243
(5S)-2-benzyl-5-hydroxy-4-oxohexanoic acid
CID 176961805
(2R)-2-iodo-3-phenylpropanoic acid
CID 98007642
(2S)-2-benzyl-4-sulfanylidenepentanoic acid
CID 87997120
(2R)-2-benzyl-3-(methylamino)propanoic acid;hydrochloride
CID 170899624
(2R)-2-benzyl-6-phenylhexanoic acid
CID 131720158
2-benzylbutanedioic acid;ethanol
CID 174894815
(2S,5R)-2-benzyl-5-methyl-4-oxo-6-phenylhexanoic acid
CID 71031571
2-benzyl-5-phenyl-4-sulfanylidenepentanoic acid
CID 163839106

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-iodopropanoic acid?
The IUPAC name of 2-benzyl-3-iodopropanoic acid (CID 1542) is 2-benzyl-3-iodopropanoic acid.
What is the SMILES notation for 2-benzyl-3-iodopropanoic acid?
The canonical SMILES for 2-benzyl-3-iodopropanoic acid is O=C(O)C(CI)Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-iodopropanoic acid?
The InChIKey is CRYXPGIJLMKFPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2/c11-7-9(10(12)13)6-8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,12,13).
What are the key properties of 2-benzyl-3-iodopropanoic acid?
2-benzyl-3-iodopropanoic acid has a molecular weight of 290.10 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-iodopropanoic acid is sourced from PubChem (CID 1542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).