1-(1-nitroethyl)cyclohexane-1-carbonitrile

C9H14N2O2 — CID 13199175

IUPAC1-(1-nitroethyl)cyclohexane-1-carbonitrile
SMILESCC([N+](=O)[O-])C1(C#N)CCCCC1
InChIInChI=1S/C9H14N2O2/c1-8(11(12)13)9(7-10)5-3-2-4-6-9/h8H,2-6H2,1H3
InChIKeyWGDWKRSRCTZWSG-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.13
Rot. Bonds2

About 1-(1-nitroethyl)cyclohexane-1-carbonitrile

1-(1-nitroethyl)cyclohexane-1-carbonitrile (PubChem CID 13199175) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 1-(1-nitroethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(1-nitroethyl)cyclohexane-1-carbonitrile
PubChem CID13199175
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name1-(1-nitroethyl)cyclohexane-1-carbonitrile
SMILESCC([N+](=O)[O-])C1(C#N)CCCCC1
InChIInChI=1S/C9H14N2O2/c1-8(11(12)13)9(7-10)5-3-2-4-6-9/h8H,2-6H2,1H3
InChIKeyWGDWKRSRCTZWSG-UHFFFAOYSA-N
XLogP2.13
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.13
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 1-(1-nitroethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(1-nitroethyl)cyclohexane-1-carbonitrile (CID 13199175) is 1-(1-nitroethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(1-nitroethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(1-nitroethyl)cyclohexane-1-carbonitrile is CC([N+](=O)[O-])C1(C#N)CCCCC1.
What is the InChIKey of 1-(1-nitroethyl)cyclohexane-1-carbonitrile?
The InChIKey is WGDWKRSRCTZWSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-8(11(12)13)9(7-10)5-3-2-4-6-9/h8H,2-6H2,1H3.
What are the key properties of 1-(1-nitroethyl)cyclohexane-1-carbonitrile?
1-(1-nitroethyl)cyclohexane-1-carbonitrile has a molecular weight of 182.22 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitroethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 13199175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).