6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile

C13H19N — CID 91294602

IUPAC6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile
SMILESCC12CCC3(C#N)CC(CC(C1)C3)C2
InChIInChI=1S/C13H19N/c1-12-2-3-13(9-14)7-10(5-12)4-11(6-12)8-13/h10-11H,2-8H2,1H3
InChIKeyKBVPEHOZOJQKON-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.51
Rot. Bonds

About 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile

6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile (PubChem CID 91294602) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile.

Molecular Properties

Compound Name6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile
PubChem CID91294602
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile
SMILESCC12CCC3(C#N)CC(CC(C1)C3)C2
InChIInChI=1S/C13H19N/c1-12-2-3-13(9-14)7-10(5-12)4-11(6-12)8-13/h10-11H,2-8H2,1H3
InChIKeyKBVPEHOZOJQKON-UHFFFAOYSA-N
XLogP3.51
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3-(3-methyl-1-adamantyl)prop-2-ynenitrile
CID 116791014
bicyclo[2.2.1]heptane-1-carbonitrile
CID 517818
[(5S,7R)-3-cyano-1-adamantyl] acetate
CID 721763
3-acetyladamantane-1-carbonitrile
CID 15744497
adamantane;1-methyladamantane
CID 53425859
4-methyladamantane-1-carbonitrile
CID 58391790
3-hydroxybicyclo[3.3.1]nonane-1-carbonitrile;methane
CID 118139865
(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile
CID 122366857
ethane;1-methylbicyclo[2.2.1]heptane
CID 164557496
3-(3,5-dimethyl-1-adamantyl)prop-2-ynenitrile
CID 116791096
5-methyladamantane-2-carbonitrile
CID 58192708
1,2-dimethyladamantane-2-carbonitrile
CID 59962108

Frequently Asked Questions

What is the IUPAC name of 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile?
The IUPAC name of 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile (CID 91294602) is 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile.
What is the SMILES notation for 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile?
The canonical SMILES for 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile is CC12CCC3(C#N)CC(CC(C1)C3)C2.
What is the InChIKey of 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile?
The InChIKey is KBVPEHOZOJQKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-12-2-3-13(9-14)7-10(5-12)4-11(6-12)8-13/h10-11H,2-8H2,1H3.
What are the key properties of 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile?
6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile has a molecular weight of 189.30 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyltricyclo[4.3.1.13,8]undecane-3-carbonitrile is sourced from PubChem (CID 91294602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).