2-(2-imino-2-phenylethyl)benzoic acid

C15H13NO2 — CID 91037866

IUPAC2-(2-imino-2-phenylethyl)benzoic acid
SMILES[H]/N=C(/Cc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H13NO2/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-9,16H,10H2,(H,17,18)/b16-14-
InChIKeyLYQUBGABLCOTEH-PEZBUJJGSA-N
MW239.27 g/mol
LogP3.00
Rot. Bonds4

About 2-(2-imino-2-phenylethyl)benzoic acid

2-(2-imino-2-phenylethyl)benzoic acid (PubChem CID 91037866) has the molecular formula C15H13NO2 and a molecular weight of 239.27 g/mol. Its IUPAC name is 2-(2-imino-2-phenylethyl)benzoic acid.

Molecular Properties

Compound Name2-(2-imino-2-phenylethyl)benzoic acid
PubChem CID91037866
Molecular FormulaC15H13NO2
Molecular Weight239.27 g/mol
Exact Mass239.09
IUPAC Name2-(2-imino-2-phenylethyl)benzoic acid
SMILES[H]/N=C(/Cc1ccccc1C(=O)O)c1ccccc1
InChIInChI=1S/C15H13NO2/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-9,16H,10H2,(H,17,18)/b16-14-
InChIKeyLYQUBGABLCOTEH-PEZBUJJGSA-N
XLogP3.00
TPSA61.15 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 53.00
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

2-ethylbenzoic acid;tungsten
CID 23518478
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
2-prop-2-enylbenzoic acid
CID 2752991
methanediol;phthalic acid
CID 70525231
CID 66717184
CID 66717184
hydron;phthalic acid
CID 67386665
phthalic acid;hydrobromide
CID 71236392
2-(2-oxobutyl)benzoic acid
CID 12758327
dichloropalladium;phthalic acid
CID 174947627
4-(2-imino-2-phenylethoxy)benzoic acid
CID 91226925
dilithium;hydride;phthalic acid
CID 173011412
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443

Frequently Asked Questions

What is the IUPAC name of 2-(2-imino-2-phenylethyl)benzoic acid?
The IUPAC name of 2-(2-imino-2-phenylethyl)benzoic acid (CID 91037866) is 2-(2-imino-2-phenylethyl)benzoic acid.
What is the SMILES notation for 2-(2-imino-2-phenylethyl)benzoic acid?
The canonical SMILES for 2-(2-imino-2-phenylethyl)benzoic acid is [H]/N=C(/Cc1ccccc1C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2-imino-2-phenylethyl)benzoic acid?
The InChIKey is LYQUBGABLCOTEH-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H13NO2/c16-14(11-6-2-1-3-7-11)10-12-8-4-5-9-13(12)15(17)18/h1-9,16H,10H2,(H,17,18)/b16-14-.
What are the key properties of 2-(2-imino-2-phenylethyl)benzoic acid?
2-(2-imino-2-phenylethyl)benzoic acid has a molecular weight of 239.27 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-imino-2-phenylethyl)benzoic acid is sourced from PubChem (CID 91037866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).