3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile

C10H15NO — CID 139318609

IUPAC3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile
SMILESCC1OC1C1CCCC(C#N)C1
InChIInChI=1S/C10H15NO/c1-7-10(12-7)9-4-2-3-8(5-9)6-11/h7-10H,2-5H2,1H3
InChIKeyPUOXPBJHRPCGFG-UHFFFAOYSA-N
MW165.24 g/mol
LogP2.10
Rot. Bonds1

About 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile

3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile (PubChem CID 139318609) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile
PubChem CID139318609
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile
SMILESCC1OC1C1CCCC(C#N)C1
InChIInChI=1S/C10H15NO/c1-7-10(12-7)9-4-2-3-8(5-9)6-11/h7-10H,2-5H2,1H3
InChIKeyPUOXPBJHRPCGFG-UHFFFAOYSA-N
XLogP2.10
TPSA36.32 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile (CID 139318609) is 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile is CC1OC1C1CCCC(C#N)C1.
What is the InChIKey of 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile?
The InChIKey is PUOXPBJHRPCGFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c1-7-10(12-7)9-4-2-3-8(5-9)6-11/h7-10H,2-5H2,1H3.
What are the key properties of 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile?
3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile has a molecular weight of 165.24 g/mol, XLogP of 2.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyloxiran-2-yl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 139318609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).