3-(oxan-3-yl)benzonitrile

C12H13NO — CID 175490796

IUPAC3-(oxan-3-yl)benzonitrile
SMILESN#Cc1cccc(C2CCCOC2)c1
InChIInChI=1S/C12H13NO/c13-8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1,3-4,7,12H,2,5-6,9H2
InChIKeyBYOZQZIWRLUSBV-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.45
Rot. Bonds1

About 3-(oxan-3-yl)benzonitrile

3-(oxan-3-yl)benzonitrile (PubChem CID 175490796) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(oxan-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(oxan-3-yl)benzonitrile
PubChem CID175490796
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name3-(oxan-3-yl)benzonitrile
SMILESN#Cc1cccc(C2CCCOC2)c1
InChIInChI=1S/C12H13NO/c13-8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1,3-4,7,12H,2,5-6,9H2
InChIKeyBYOZQZIWRLUSBV-UHFFFAOYSA-N
XLogP2.45
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-(oxan-3-yl)benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methyl-4-(oxan-3-yl)benzonitrile
CID 146347035
3-(azepan-4-yl)benzonitrile
CID 141182585
3-pyrrolidin-3-ylbenzonitrile;hydrochloride
CID 139593331
3-[(2S)-oxiran-2-yl]benzonitrile
CID 53471231
3-(thian-4-yl)benzonitrile
CID 117292000
3-[(1R)-3-oxocyclopentyl]benzonitrile
CID 162342996
3-[(3-cyclobutylphenyl)-hydroxymethyl]benzonitrile
CID 114601548
3-[3-(oxan-3-yl)phenoxy]propan-1-ol
CID 115041496
3-cyano-N-methyl-N-(oxan-3-ylmethyl)benzenesulfonamide
CID 63708026
3-methyl-2-(oxan-3-yl)benzimidazole-5-carbonitrile
CID 113444337
3-(3-bromophenyl)oxolane
CID 66521315
3-(2-oxo-1,3-oxazolidin-4-yl)benzonitrile
CID 130943305

Frequently Asked Questions

What is the IUPAC name of 3-(oxan-3-yl)benzonitrile?
The IUPAC name of 3-(oxan-3-yl)benzonitrile (CID 175490796) is 3-(oxan-3-yl)benzonitrile.
What is the SMILES notation for 3-(oxan-3-yl)benzonitrile?
The canonical SMILES for 3-(oxan-3-yl)benzonitrile is N#Cc1cccc(C2CCCOC2)c1.
What is the InChIKey of 3-(oxan-3-yl)benzonitrile?
The InChIKey is BYOZQZIWRLUSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c13-8-10-3-1-4-11(7-10)12-5-2-6-14-9-12/h1,3-4,7,12H,2,5-6,9H2.
What are the key properties of 3-(oxan-3-yl)benzonitrile?
3-(oxan-3-yl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.45, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-3-yl)benzonitrile is sourced from PubChem (CID 175490796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).