5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile

C13H19N — CID 6452362

IUPAC5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile
SMILESCC1(C)CCC=C2CC(C#N)CCC21
InChIInChI=1S/C13H19N/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h4,10,12H,3,5-8H2,1-2H3
InChIKeyJUUZDVBXYRAYLD-UHFFFAOYSA-N
MW189.30 g/mol
LogP3.67
Rot. Bonds

About 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile

5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile (PubChem CID 6452362) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile
PubChem CID6452362
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile
SMILESCC1(C)CCC=C2CC(C#N)CCC21
InChIInChI=1S/C13H19N/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h4,10,12H,3,5-8H2,1-2H3
InChIKeyJUUZDVBXYRAYLD-UHFFFAOYSA-N
XLogP3.67
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 ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile (CID 6452362) is 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile is CC1(C)CCC=C2CC(C#N)CCC21.
What is the InChIKey of 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
The InChIKey is JUUZDVBXYRAYLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N/c1-13(2)7-3-4-11-8-10(9-14)5-6-12(11)13/h4,10,12H,3,5-8H2,1-2H3.
What are the key properties of 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile?
5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile has a molecular weight of 189.30 g/mol, XLogP of 3.67, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dimethyl-2,3,4,4a,6,7-hexahydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 6452362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).