1,2-dimethyladamantane-2-carbonitrile

C13H19N — CID 59962108

IUPAC1,2-dimethyladamantane-2-carbonitrile
SMILESCC12CC3CC(CC(C3)C1(C)C#N)C2
InChIInChI=1S/C13H19N/c1-12-6-9-3-10(7-12)5-11(4-9)13(12,2)8-14/h9-11H,3-7H2,1-2H3
InChIKeyJHFQCYZVGJQJKZ-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.36
Rot. Bonds

About 1,2-dimethyladamantane-2-carbonitrile

1,2-dimethyladamantane-2-carbonitrile (PubChem CID 59962108) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 1,2-dimethyladamantane-2-carbonitrile.

Molecular Properties

Compound Name1,2-dimethyladamantane-2-carbonitrile
PubChem CID59962108
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name1,2-dimethyladamantane-2-carbonitrile
SMILESCC12CC3CC(CC(C3)C1(C)C#N)C2
InChIInChI=1S/C13H19N/c1-12-6-9-3-10(7-12)5-11(4-9)13(12,2)8-14/h9-11H,3-7H2,1-2H3
InChIKeyJHFQCYZVGJQJKZ-UHFFFAOYSA-N
XLogP3.36
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 ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyladamantane-2-carbonitrile?
The IUPAC name of 1,2-dimethyladamantane-2-carbonitrile (CID 59962108) is 1,2-dimethyladamantane-2-carbonitrile.
What is the SMILES notation for 1,2-dimethyladamantane-2-carbonitrile?
The canonical SMILES for 1,2-dimethyladamantane-2-carbonitrile is CC12CC3CC(CC(C3)C1(C)C#N)C2.
What is the InChIKey of 1,2-dimethyladamantane-2-carbonitrile?
The InChIKey is JHFQCYZVGJQJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-12-6-9-3-10(7-12)5-11(4-9)13(12,2)8-14/h9-11H,3-7H2,1-2H3.
What are the key properties of 1,2-dimethyladamantane-2-carbonitrile?
1,2-dimethyladamantane-2-carbonitrile has a molecular weight of 189.30 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyladamantane-2-carbonitrile is sourced from PubChem (CID 59962108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).