1-benzyl-4-oxocyclohexane-1-carbonitrile

C14H15NO — CID 21433648

IUPAC1-benzyl-4-oxocyclohexane-1-carbonitrile
SMILESN#CC1(Cc2ccccc2)CCC(=O)CC1
InChIInChI=1S/C14H15NO/c15-11-14(8-6-13(16)7-9-14)10-12-4-2-1-3-5-12/h1-5H,6-10H2
InChIKeyMSSLMNBCPYNKSN-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.88
Rot. Bonds2

About 1-benzyl-4-oxocyclohexane-1-carbonitrile

1-benzyl-4-oxocyclohexane-1-carbonitrile (PubChem CID 21433648) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-benzyl-4-oxocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-benzyl-4-oxocyclohexane-1-carbonitrile
PubChem CID21433648
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC Name1-benzyl-4-oxocyclohexane-1-carbonitrile
SMILESN#CC1(Cc2ccccc2)CCC(=O)CC1
InChIInChI=1S/C14H15NO/c15-11-14(8-6-13(16)7-9-14)10-12-4-2-1-3-5-12/h1-5H,6-10H2
InChIKeyMSSLMNBCPYNKSN-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-oxocyclohexane-1-carbonitrile?
The IUPAC name of 1-benzyl-4-oxocyclohexane-1-carbonitrile (CID 21433648) is 1-benzyl-4-oxocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-benzyl-4-oxocyclohexane-1-carbonitrile?
The canonical SMILES for 1-benzyl-4-oxocyclohexane-1-carbonitrile is N#CC1(Cc2ccccc2)CCC(=O)CC1.
What is the InChIKey of 1-benzyl-4-oxocyclohexane-1-carbonitrile?
The InChIKey is MSSLMNBCPYNKSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c15-11-14(8-6-13(16)7-9-14)10-12-4-2-1-3-5-12/h1-5H,6-10H2.
What are the key properties of 1-benzyl-4-oxocyclohexane-1-carbonitrile?
1-benzyl-4-oxocyclohexane-1-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-oxocyclohexane-1-carbonitrile is sourced from PubChem (CID 21433648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).