1-hexyl-3-methylcyclopentane-1-carbonitrile

C13H23N — CID 65403275

IUPAC1-hexyl-3-methylcyclopentane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCC(C)C1
InChIInChI=1S/C13H23N/c1-3-4-5-6-8-13(11-14)9-7-12(2)10-13/h12H,3-10H2,1-2H3
InChIKeyRVVUUVRGZBHTOA-UHFFFAOYSA-N
MW193.33 g/mol
LogP4.29
Rot. Bonds5

About 1-hexyl-3-methylcyclopentane-1-carbonitrile

1-hexyl-3-methylcyclopentane-1-carbonitrile (PubChem CID 65403275) has the molecular formula C13H23N and a molecular weight of 193.33 g/mol. Its IUPAC name is 1-hexyl-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-hexyl-3-methylcyclopentane-1-carbonitrile
PubChem CID65403275
Molecular FormulaC13H23N
Molecular Weight193.33 g/mol
Exact Mass193.18
IUPAC Name1-hexyl-3-methylcyclopentane-1-carbonitrile
SMILESCCCCCCC1(C#N)CCC(C)C1
InChIInChI=1S/C13H23N/c1-3-4-5-6-8-13(11-14)9-7-12(2)10-13/h12H,3-10H2,1-2H3
InChIKeyRVVUUVRGZBHTOA-UHFFFAOYSA-N
XLogP4.29
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.33
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hexyl-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-hexyl-3-methylcyclopentane-1-carbonitrile (CID 65403275) is 1-hexyl-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-hexyl-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-hexyl-3-methylcyclopentane-1-carbonitrile is CCCCCCC1(C#N)CCC(C)C1.
What is the InChIKey of 1-hexyl-3-methylcyclopentane-1-carbonitrile?
The InChIKey is RVVUUVRGZBHTOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N/c1-3-4-5-6-8-13(11-14)9-7-12(2)10-13/h12H,3-10H2,1-2H3.
What are the key properties of 1-hexyl-3-methylcyclopentane-1-carbonitrile?
1-hexyl-3-methylcyclopentane-1-carbonitrile has a molecular weight of 193.33 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexyl-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 65403275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).