2-[4-(4-oxocyclohexyl)phenyl]acetonitrile

C14H15NO — CID 12945213

IUPAC2-[4-(4-oxocyclohexyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C14H15NO/c15-10-9-11-1-3-12(4-2-11)13-5-7-14(16)8-6-13/h1-4,13H,5-9H2
InChIKeyBVDWOEDKUPGMRG-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.98
Rot. Bonds2

About 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile

2-[4-(4-oxocyclohexyl)phenyl]acetonitrile (PubChem CID 12945213) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-oxocyclohexyl)phenyl]acetonitrile
PubChem CID12945213
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name2-[4-(4-oxocyclohexyl)phenyl]acetonitrile
SMILESN#CCc1ccc(C2CCC(=O)CC2)cc1
InChIInChI=1S/C14H15NO/c15-10-9-11-1-3-12(4-2-11)13-5-7-14(16)8-6-13/h1-4,13H,5-9H2
InChIKeyBVDWOEDKUPGMRG-UHFFFAOYSA-N
XLogP2.98
TPSA40.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile (CID 12945213) is 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile is N#CCc1ccc(C2CCC(=O)CC2)cc1.
What is the InChIKey of 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile?
The InChIKey is BVDWOEDKUPGMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c15-10-9-11-1-3-12(4-2-11)13-5-7-14(16)8-6-13/h1-4,13H,5-9H2.
What are the key properties of 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile?
2-[4-(4-oxocyclohexyl)phenyl]acetonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxocyclohexyl)phenyl]acetonitrile is sourced from PubChem (CID 12945213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).