2-[(4-oxooxan-3-yl)methyl]benzonitrile

C13H13NO2 — CID 71649505

IUPAC2-[(4-oxooxan-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1COCCC1=O
InChIInChI=1S/C13H13NO2/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12H,5-7,9H2
InChIKeyDIMUMRWGEHYHPL-UHFFFAOYSA-N
MW215.25 g/mol
LogP1.71
Rot. Bonds2

About 2-[(4-oxooxan-3-yl)methyl]benzonitrile

2-[(4-oxooxan-3-yl)methyl]benzonitrile (PubChem CID 71649505) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 2-[(4-oxooxan-3-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(4-oxooxan-3-yl)methyl]benzonitrile
PubChem CID71649505
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name2-[(4-oxooxan-3-yl)methyl]benzonitrile
SMILESN#Cc1ccccc1CC1COCCC1=O
InChIInChI=1S/C13H13NO2/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12H,5-7,9H2
InChIKeyDIMUMRWGEHYHPL-UHFFFAOYSA-N
XLogP1.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[[(3S,4R)-4-aminooxan-3-yl]methyl]benzonitrile
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2-[[(2R)-oxiran-2-yl]methyl]benzonitrile
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2-[(3-methylmorpholin-4-yl)sulfonylmethyl]benzonitrile
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2-[[(3S,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177568
2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177566
1-(2-cyanophenyl)-N-(oxolan-3-yl)methanesulfonamide
CID 80713021
2-(iodomethyl)benzonitrile
CID 64788563
4-[(2-cyanophenyl)methyl]morpholine-3-carboxamide
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Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxooxan-3-yl)methyl]benzonitrile?
The IUPAC name of 2-[(4-oxooxan-3-yl)methyl]benzonitrile (CID 71649505) is 2-[(4-oxooxan-3-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(4-oxooxan-3-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(4-oxooxan-3-yl)methyl]benzonitrile is N#Cc1ccccc1CC1COCCC1=O.
What is the InChIKey of 2-[(4-oxooxan-3-yl)methyl]benzonitrile?
The InChIKey is DIMUMRWGEHYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c14-8-11-4-2-1-3-10(11)7-12-9-16-6-5-13(12)15/h1-4,12H,5-7,9H2.
What are the key properties of 2-[(4-oxooxan-3-yl)methyl]benzonitrile?
2-[(4-oxooxan-3-yl)methyl]benzonitrile has a molecular weight of 215.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxooxan-3-yl)methyl]benzonitrile is sourced from PubChem (CID 71649505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).