3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

C10H15N — CID 3519416

IUPAC3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC1CC2CC1C(C#N)C2C
InChIInChI=1S/C10H15N/c1-6-3-8-4-9(6)10(5-11)7(8)2/h6-10H,3-4H2,1-2H3
InChIKeyMKFSLBADTQAFOB-UHFFFAOYSA-N
MW149.24 g/mol
LogP2.44
Rot. Bonds

About 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile

3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile (PubChem CID 3519416) has the molecular formula C10H15N and a molecular weight of 149.24 g/mol. Its IUPAC name is 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile.

Molecular Properties

Compound Name3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
PubChem CID3519416
Molecular FormulaC10H15N
Molecular Weight149.24 g/mol
Exact Mass149.12
IUPAC Name3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile
SMILESCC1CC2CC1C(C#N)C2C
InChIInChI=1S/C10H15N/c1-6-3-8-4-9(6)10(5-11)7(8)2/h6-10H,3-4H2,1-2H3
InChIKeyMKFSLBADTQAFOB-UHFFFAOYSA-N
XLogP2.44
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.24
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
The IUPAC name of 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile (CID 3519416) is 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile.
What is the SMILES notation for 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
The canonical SMILES for 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile is CC1CC2CC1C(C#N)C2C.
What is the InChIKey of 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
The InChIKey is MKFSLBADTQAFOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N/c1-6-3-8-4-9(6)10(5-11)7(8)2/h6-10H,3-4H2,1-2H3.
What are the key properties of 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile?
3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile has a molecular weight of 149.24 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethylbicyclo[2.2.1]heptane-2-carbonitrile is sourced from PubChem (CID 3519416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).