1-nitrocyclohexane-1-carbonitrile

C7H10N2O2 — CID 15576626

IUPAC1-nitrocyclohexane-1-carbonitrile
SMILESN#CC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C7H10N2O2/c8-6-7(9(10)11)4-2-1-3-5-7/h1-5H2
InChIKeyPEZZUIKUUFKDLX-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.49
Rot. Bonds1

About 1-nitrocyclohexane-1-carbonitrile

1-nitrocyclohexane-1-carbonitrile (PubChem CID 15576626) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 1-nitrocyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-nitrocyclohexane-1-carbonitrile
PubChem CID15576626
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name1-nitrocyclohexane-1-carbonitrile
SMILESN#CC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C7H10N2O2/c8-6-7(9(10)11)4-2-1-3-5-7/h1-5H2
InChIKeyPEZZUIKUUFKDLX-UHFFFAOYSA-N
XLogP1.49
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.49
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-nitrocyclohexane-1-carbonitrile?
The IUPAC name of 1-nitrocyclohexane-1-carbonitrile (CID 15576626) is 1-nitrocyclohexane-1-carbonitrile.
What is the SMILES notation for 1-nitrocyclohexane-1-carbonitrile?
The canonical SMILES for 1-nitrocyclohexane-1-carbonitrile is N#CC1([N+](=O)[O-])CCCCC1.
What is the InChIKey of 1-nitrocyclohexane-1-carbonitrile?
The InChIKey is PEZZUIKUUFKDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c8-6-7(9(10)11)4-2-1-3-5-7/h1-5H2.
What are the key properties of 1-nitrocyclohexane-1-carbonitrile?
1-nitrocyclohexane-1-carbonitrile has a molecular weight of 154.17 g/mol, XLogP of 1.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrocyclohexane-1-carbonitrile is sourced from PubChem (CID 15576626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).