(3-acetamidophenyl) 3-cyanobenzoate

C16H12N2O3 — CID 8874059

IUPAC(3-acetamidophenyl) 3-cyanobenzoate
SMILESCC(=O)Nc1cccc(OC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C16H12N2O3/c1-11(19)18-14-6-3-7-15(9-14)21-16(20)13-5-2-4-12(8-13)10-17/h2-9H,1H3,(H,18,19)
InChIKeyYRTRLSZPEFSBNJ-UHFFFAOYSA-N
MW280.28 g/mol
LogP2.74
Rot. Bonds3

About (3-acetamidophenyl) 3-cyanobenzoate

(3-acetamidophenyl) 3-cyanobenzoate (PubChem CID 8874059) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (3-acetamidophenyl) 3-cyanobenzoate.

Molecular Properties

Compound Name(3-acetamidophenyl) 3-cyanobenzoate
PubChem CID8874059
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(3-acetamidophenyl) 3-cyanobenzoate
SMILESCC(=O)Nc1cccc(OC(=O)c2cccc(C#N)c2)c1
InChIInChI=1S/C16H12N2O3/c1-11(19)18-14-6-3-7-15(9-14)21-16(20)13-5-2-4-12(8-13)10-17/h2-9H,1H3,(H,18,19)
InChIKeyYRTRLSZPEFSBNJ-UHFFFAOYSA-N
XLogP2.74
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-acetamidophenyl) 3-ethoxybenzoate
CID 780025
(3-acetamidophenyl) 3-fluorobenzoate
CID 8007869
3-cyano-N-(3-methoxyphenyl)benzamide
CID 2709744
(4-ethylphenyl) 3-cyanobenzoate
CID 4814388
1-N-(3-cyanophenyl)-3-N-(3-methoxyphenyl)benzene-1,3-dicarboxamide
CID 109057633
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
(4-methylphenyl) 3-acetamidobenzoate
CID 47098191
(4-propoxyphenyl) 3-cyanobenzoate
CID 7747650
N-(3-cyanophenyl)-3-methoxybenzamide
CID 2707607
(4-chlorophenyl) 3-acetamidobenzoate
CID 47098149
methyl 3-(3-cyanophenoxy)benzoate
CID 139818102
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142

Frequently Asked Questions

What is the IUPAC name of (3-acetamidophenyl) 3-cyanobenzoate?
The IUPAC name of (3-acetamidophenyl) 3-cyanobenzoate (CID 8874059) is (3-acetamidophenyl) 3-cyanobenzoate.
What is the SMILES notation for (3-acetamidophenyl) 3-cyanobenzoate?
The canonical SMILES for (3-acetamidophenyl) 3-cyanobenzoate is CC(=O)Nc1cccc(OC(=O)c2cccc(C#N)c2)c1.
What is the InChIKey of (3-acetamidophenyl) 3-cyanobenzoate?
The InChIKey is YRTRLSZPEFSBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-11(19)18-14-6-3-7-15(9-14)21-16(20)13-5-2-4-12(8-13)10-17/h2-9H,1H3,(H,18,19).
What are the key properties of (3-acetamidophenyl) 3-cyanobenzoate?
(3-acetamidophenyl) 3-cyanobenzoate has a molecular weight of 280.28 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetamidophenyl) 3-cyanobenzoate is sourced from PubChem (CID 8874059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).