2-(4-methyl-1-nitrosocyclohexyl)acetonitrile

C9H14N2O — CID 167113933

IUPAC2-(4-methyl-1-nitrosocyclohexyl)acetonitrile
SMILESCC1CCC(CC#N)(N=O)CC1
InChIInChI=1S/C9H14N2O/c1-8-2-4-9(11-12,5-3-8)6-7-10/h8H,2-6H2,1H3
InChIKeyVBDFECZQPQZMDF-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.62
Rot. Bonds2

About 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile

2-(4-methyl-1-nitrosocyclohexyl)acetonitrile (PubChem CID 167113933) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile.

Molecular Properties

Compound Name2-(4-methyl-1-nitrosocyclohexyl)acetonitrile
PubChem CID167113933
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-(4-methyl-1-nitrosocyclohexyl)acetonitrile
SMILESCC1CCC(CC#N)(N=O)CC1
InChIInChI=1S/C9H14N2O/c1-8-2-4-9(11-12,5-3-8)6-7-10/h8H,2-6H2,1H3
InChIKeyVBDFECZQPQZMDF-UHFFFAOYSA-N
XLogP2.62
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile?
The IUPAC name of 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile (CID 167113933) is 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile.
What is the SMILES notation for 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile?
The canonical SMILES for 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile is CC1CCC(CC#N)(N=O)CC1.
What is the InChIKey of 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile?
The InChIKey is VBDFECZQPQZMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-8-2-4-9(11-12,5-3-8)6-7-10/h8H,2-6H2,1H3.
What are the key properties of 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile?
2-(4-methyl-1-nitrosocyclohexyl)acetonitrile has a molecular weight of 166.22 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-1-nitrosocyclohexyl)acetonitrile is sourced from PubChem (CID 167113933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).