2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile

C13H21N — CID 130514472

IUPAC2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCCC(C)C1(C#N)CC2CCC1C2
InChIInChI=1S/C13H21N/c1-3-4-10(2)13(9-14)8-11-5-6-12(13)7-11/h10-12H,3-8H2,1-2H3
InChIKeyPGHNLJLLYDFRNP-UHFFFAOYSA-N
MW191.32 g/mol
LogP3.75
Rot. Bonds3

About 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile

2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 130514472) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID130514472
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCCCC(C)C1(C#N)CC2CCC1C2
InChIInChI=1S/C13H21N/c1-3-4-10(2)13(9-14)8-11-5-6-12(13)7-11/h10-12H,3-8H2,1-2H3
InChIKeyPGHNLJLLYDFRNP-UHFFFAOYSA-N
XLogP3.75
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile (CID 130514472) is 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile is CCCC(C)C1(C#N)CC2CCC1C2.
What is the InChIKey of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is PGHNLJLLYDFRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N/c1-3-4-10(2)13(9-14)8-11-5-6-12(13)7-11/h10-12H,3-8H2,1-2H3.
What are the key properties of 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile?
2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 191.32 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylbicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 130514472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).