2-[3-(benzenecarboximidoyl)phenyl]propanoic acid

C16H15NO2 — CID 146789544

IUPAC2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
SMILES[H]/N=C(\c1ccccc1)c1cccc(C(C)C(=O)O)c1
InChIInChI=1S/C16H15NO2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,17H,1H3,(H,18,19)/b17-15+
InChIKeyRVNSDLSTDIZXAT-BMRADRMJSA-N
MW253.30 g/mol
LogP3.29
Rot. Bonds4

About 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid

2-[3-(benzenecarboximidoyl)phenyl]propanoic acid (PubChem CID 146789544) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
PubChem CID146789544
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name2-[3-(benzenecarboximidoyl)phenyl]propanoic acid
SMILES[H]/N=C(\c1ccccc1)c1cccc(C(C)C(=O)O)c1
InChIInChI=1S/C16H15NO2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,17H,1H3,(H,18,19)/b17-15+
InChIKeyRVNSDLSTDIZXAT-BMRADRMJSA-N
XLogP3.29
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
3-[(1S)-1-carboxyethyl]benzoic acid
CID 71587871
CID 66964934
CID 66964934
CID 157056025
CID 157056025
(2R)-2-[3-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]phenyl]propanoic acid
CID 129384763
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)propanoic acid;(E)-but-2-enedioic acid
CID 67837917
2-(3-benzoylphenyl)propanoic acid;N,N-diethylethanamine
CID 146624799
2-[3-[(S)-hydroxy(phenyl)methyl]phenyl]propanoic acid
CID 67709050
methane;(2R)-2-phenylpropanoic acid
CID 162174165
2-phenylpropanoic acid;dihydrochloride
CID 162109025

Frequently Asked Questions

What is the IUPAC name of 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid?
The IUPAC name of 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid (CID 146789544) is 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid.
What is the SMILES notation for 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid?
The canonical SMILES for 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid is [H]/N=C(\c1ccccc1)c1cccc(C(C)C(=O)O)c1.
What is the InChIKey of 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid?
The InChIKey is RVNSDLSTDIZXAT-BMRADRMJSA-N. The full InChI is InChI=1S/C16H15NO2/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11,17H,1H3,(H,18,19)/b17-15+.
What are the key properties of 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid?
2-[3-(benzenecarboximidoyl)phenyl]propanoic acid has a molecular weight of 253.30 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(benzenecarboximidoyl)phenyl]propanoic acid is sourced from PubChem (CID 146789544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).