2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile

C10H12N2 — CID 14338834

IUPAC2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile
SMILESN#CC[C@@H]1CC=CC[C@@H]1CC#N
InChIInChI=1S/C10H12N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-2,9-10H,3-6H2/t9-,10+
InChIKeyVDPLYCACVIFCHQ-AOOOYVTPSA-N
MW160.22 g/mol
LogP2.40
Rot. Bonds2

About 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile

2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile (PubChem CID 14338834) has the molecular formula C10H12N2 and a molecular weight of 160.22 g/mol. Its IUPAC name is 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile
PubChem CID14338834
Molecular FormulaC10H12N2
Molecular Weight160.22 g/mol
Exact Mass160.10
IUPAC Name2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile
SMILESN#CC[C@@H]1CC=CC[C@@H]1CC#N
InChIInChI=1S/C10H12N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-2,9-10H,3-6H2/t9-,10+
InChIKeyVDPLYCACVIFCHQ-AOOOYVTPSA-N
XLogP2.40
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.22
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile (CID 14338834) is 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile is N#CC[C@@H]1CC=CC[C@@H]1CC#N.
What is the InChIKey of 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile?
The InChIKey is VDPLYCACVIFCHQ-AOOOYVTPSA-N. The full InChI is InChI=1S/C10H12N2/c11-7-5-9-3-1-2-4-10(9)6-8-12/h1-2,9-10H,3-6H2/t9-,10+.
What are the key properties of 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile?
2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile has a molecular weight of 160.22 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,6S)-6-(cyanomethyl)cyclohex-3-en-1-yl]acetonitrile is sourced from PubChem (CID 14338834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).