2-(3-isocyanatophenyl)propanoic acid

C10H9NO3 — CID 21477787

IUPAC2-(3-isocyanatophenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(N=C=O)c1
InChIInChI=1S/C10H9NO3/c1-7(10(13)14)8-3-2-4-9(5-8)11-6-12/h2-5,7H,1H3,(H,13,14)
InChIKeyLTPMYKKYQKPICB-UHFFFAOYSA-N
MW191.19 g/mol
LogP1.84
Rot. Bonds3

About 2-(3-isocyanatophenyl)propanoic acid

2-(3-isocyanatophenyl)propanoic acid (PubChem CID 21477787) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-(3-isocyanatophenyl)propanoic acid.

Molecular Properties

Compound Name2-(3-isocyanatophenyl)propanoic acid
PubChem CID21477787
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-(3-isocyanatophenyl)propanoic acid
SMILESCC(C(=O)O)c1cccc(N=C=O)c1
InChIInChI=1S/C10H9NO3/c1-7(10(13)14)8-3-2-4-9(5-8)11-6-12/h2-5,7H,1H3,(H,13,14)
InChIKeyLTPMYKKYQKPICB-UHFFFAOYSA-N
XLogP1.84
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze 2-(3-isocyanatophenyl)propanoic 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-[3-(difluoromethyl)phenyl]propanoic acid
CID 84669259
2-(3-propan-2-yloxyphenyl)propanoic acid
CID 67024169
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
ethyl 2,3-dihydroxy-3-(3-isocyanatophenyl)propanoate
CID 171866227
2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
CID 67709050
methyl 3,4-dihydroxy-4-(3-isocyanatophenyl)butanoate
CID 171895715
3-amino-1-(3-isocyanatophenyl)propane-1,2-diol
CID 170828162
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;hydrate
CID 139796091
2-phenylpropanoic acid;dihydrochloride
CID 162109025
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176

Frequently Asked Questions

What is the IUPAC name of 2-(3-isocyanatophenyl)propanoic acid?
The IUPAC name of 2-(3-isocyanatophenyl)propanoic acid (CID 21477787) is 2-(3-isocyanatophenyl)propanoic acid.
What is the SMILES notation for 2-(3-isocyanatophenyl)propanoic acid?
The canonical SMILES for 2-(3-isocyanatophenyl)propanoic acid is CC(C(=O)O)c1cccc(N=C=O)c1.
What is the InChIKey of 2-(3-isocyanatophenyl)propanoic acid?
The InChIKey is LTPMYKKYQKPICB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-7(10(13)14)8-3-2-4-9(5-8)11-6-12/h2-5,7H,1H3,(H,13,14).
What are the key properties of 2-(3-isocyanatophenyl)propanoic acid?
2-(3-isocyanatophenyl)propanoic acid has a molecular weight of 191.19 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-isocyanatophenyl)propanoic acid is sourced from PubChem (CID 21477787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).