2-[2-(nitromethyl)cyclohexyl]acetonitrile

C9H14N2O2 — CID 69423870

IUPAC2-[2-(nitromethyl)cyclohexyl]acetonitrile
SMILESN#CCC1CCCCC1C[N+](=O)[O-]
InChIInChI=1S/C9H14N2O2/c10-6-5-8-3-1-2-4-9(8)7-11(12)13/h8-9H,1-5,7H2
InChIKeyUZFOWSUARSDBNU-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.98
Rot. Bonds3

About 2-[2-(nitromethyl)cyclohexyl]acetonitrile

2-[2-(nitromethyl)cyclohexyl]acetonitrile (PubChem CID 69423870) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[2-(nitromethyl)cyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[2-(nitromethyl)cyclohexyl]acetonitrile
PubChem CID69423870
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-[2-(nitromethyl)cyclohexyl]acetonitrile
SMILESN#CCC1CCCCC1C[N+](=O)[O-]
InChIInChI=1S/C9H14N2O2/c10-6-5-8-3-1-2-4-9(8)7-11(12)13/h8-9H,1-5,7H2
InChIKeyUZFOWSUARSDBNU-UHFFFAOYSA-N
XLogP1.98
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(nitromethyl)cyclohexyl]acetonitrile?
The IUPAC name of 2-[2-(nitromethyl)cyclohexyl]acetonitrile (CID 69423870) is 2-[2-(nitromethyl)cyclohexyl]acetonitrile.
What is the SMILES notation for 2-[2-(nitromethyl)cyclohexyl]acetonitrile?
The canonical SMILES for 2-[2-(nitromethyl)cyclohexyl]acetonitrile is N#CCC1CCCCC1C[N+](=O)[O-].
What is the InChIKey of 2-[2-(nitromethyl)cyclohexyl]acetonitrile?
The InChIKey is UZFOWSUARSDBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-6-5-8-3-1-2-4-9(8)7-11(12)13/h8-9H,1-5,7H2.
What are the key properties of 2-[2-(nitromethyl)cyclohexyl]acetonitrile?
2-[2-(nitromethyl)cyclohexyl]acetonitrile has a molecular weight of 182.22 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(nitromethyl)cyclohexyl]acetonitrile is sourced from PubChem (CID 69423870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).