2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid

C16H12N2O3 — CID 53368897

IUPAC2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
SMILESN#Cc1cccc(NC(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H12N2O3/c17-10-11-4-3-6-13(8-11)18-15(19)9-12-5-1-2-7-14(12)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyDBPPVAYZPPIJCY-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.44
Rot. Bonds4

About 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid

2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid (PubChem CID 53368897) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
PubChem CID53368897
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid
SMILESN#Cc1cccc(NC(=O)Cc2ccccc2C(=O)O)c1
InChIInChI=1S/C16H12N2O3/c17-10-11-4-3-6-13(8-11)18-15(19)9-12-5-1-2-7-14(12)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21)
InChIKeyDBPPVAYZPPIJCY-UHFFFAOYSA-N
XLogP2.44
TPSA90.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-cyanophenyl)-2-phenylacetamide
CID 729975
N-(3-cyanophenyl)-3-[(2-methylphenyl)methylamino]propanamide
CID 109019404
2-(4-bromophenyl)-N-(3-cyanophenyl)acetamide
CID 2124999
2-(4-aminophenyl)-N-(3-cyanophenyl)acetamide
CID 16782050
2-[2-[3-(methylcarbamoyl)anilino]-2-oxoethyl]benzoic acid
CID 56763571
N-(3-cyanophenyl)-2-[(2-cyanophenyl)methylsulfanyl]acetamide
CID 8967300
N-(3-cyanophenyl)-3,3-dimethylbutanamide
CID 803129
2-[(3-ethynylanilino)methyl]benzoic acid
CID 103230660
N-benzyl-2-[2-(3-cyanoanilino)-2-oxoethyl]sulfanylbenzamide
CID 9336970
methyl 2-[(3-cyanoanilino)methyl]benzoate
CID 43762462
N-(3-cyanophenyl)-2-(2-phenylethylamino)acetamide
CID 108999966
1-(3-cyanophenyl)-3-[3-[(3-cyanophenyl)carbamoylamino]phenyl]urea
CID 11101346

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid (CID 53368897) is 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid is N#Cc1cccc(NC(=O)Cc2ccccc2C(=O)O)c1.
What is the InChIKey of 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid?
The InChIKey is DBPPVAYZPPIJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-10-11-4-3-6-13(8-11)18-15(19)9-12-5-1-2-7-14(12)16(20)21/h1-8H,9H2,(H,18,19)(H,20,21).
What are the key properties of 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid?
2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid has a molecular weight of 280.28 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-cyanoanilino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 53368897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).