2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile

C17H12N2O — CID 13459099

IUPAC2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
SMILESN#Cc1ccccc1CC(=O)Cc1ccccc1C#N
InChIInChI=1S/C17H12N2O/c18-11-15-7-3-1-5-13(15)9-17(20)10-14-6-2-4-8-16(14)12-19/h1-8H,9-10H2
InChIKeyOKVNHTRVOILVDA-UHFFFAOYSA-N
MW260.30 g/mol
LogP2.78
Rot. Bonds4

About 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile

2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile (PubChem CID 13459099) has the molecular formula C17H12N2O and a molecular weight of 260.30 g/mol. Its IUPAC name is 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
PubChem CID13459099
Molecular FormulaC17H12N2O
Molecular Weight260.30 g/mol
Exact Mass260.09
IUPAC Name2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile
SMILESN#Cc1ccccc1CC(=O)Cc1ccccc1C#N
InChIInChI=1S/C17H12N2O/c18-11-15-7-3-1-5-13(15)9-17(20)10-14-6-2-4-8-16(14)12-19/h1-8H,9-10H2
InChIKeyOKVNHTRVOILVDA-UHFFFAOYSA-N
XLogP2.78
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.30
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(2-cyanophenyl)methyl]benzonitrile
CID 19390291
2-[2-(4-fluorophenyl)-2-oxoethyl]benzonitrile
CID 122390947
(2-cyanophenyl)methyl carbamate
CID 66644204
2-(iodomethyl)benzonitrile
CID 64788563
2-bromo-3-(2-cyanophenyl)propanamide
CID 104513026
2-(2-cyanophenyl)-N-(4-methylphenyl)acetamide
CID 134694438
3-(3-bromo-2-oxopropyl)-2-methylbenzonitrile
CID 130780168
2-[[bis[(2-cyanophenyl)methyl]amino]methyl]benzonitrile
CID 123672442
2-(nitromethyl)benzonitrile
CID 23353375
2-[2-(6-chloro-3-pyridinyl)-2-oxoethyl]benzonitrile
CID 24723333
2-[(2-cyanophenyl)methyl-methylamino]-N-methylacetamide
CID 43216435
3-[(2-cyanophenyl)methylamino]propanoic acid
CID 43466460

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile?
The IUPAC name of 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile (CID 13459099) is 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile.
What is the SMILES notation for 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile?
The canonical SMILES for 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile is N#Cc1ccccc1CC(=O)Cc1ccccc1C#N.
What is the InChIKey of 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile?
The InChIKey is OKVNHTRVOILVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O/c18-11-15-7-3-1-5-13(15)9-17(20)10-14-6-2-4-8-16(14)12-19/h1-8H,9-10H2.
What are the key properties of 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile?
2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile has a molecular weight of 260.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanophenyl)-2-oxopropyl]benzonitrile is sourced from PubChem (CID 13459099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).