3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile

C17H22N2 — CID 129066397

IUPAC3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile
SMILESCCCCC1=NCC2C(C#N)=CC(C)=C(C)CC2=C1
InChIInChI=1S/C17H22N2/c1-4-5-6-16-9-14-7-12(2)13(3)8-15(10-18)17(14)11-19-16/h8-9,17H,4-7,11H2,1-3H3
InChIKeyJKSQPKLMJRGSAQ-UHFFFAOYSA-N
MW254.38 g/mol
LogP4.36
Rot. Bonds3

About 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile

3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile (PubChem CID 129066397) has the molecular formula C17H22N2 and a molecular weight of 254.38 g/mol. Its IUPAC name is 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile.

Molecular Properties

Compound Name3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile
PubChem CID129066397
Molecular FormulaC17H22N2
Molecular Weight254.38 g/mol
Exact Mass254.18
IUPAC Name3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile
SMILESCCCCC1=NCC2C(C#N)=CC(C)=C(C)CC2=C1
InChIInChI=1S/C17H22N2/c1-4-5-6-16-9-14-7-12(2)13(3)8-15(10-18)17(14)11-19-16/h8-9,17H,4-7,11H2,1-3H3
InChIKeyJKSQPKLMJRGSAQ-UHFFFAOYSA-N
XLogP4.36
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.38
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile?
The IUPAC name of 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile (CID 129066397) is 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile.
What is the SMILES notation for 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile?
The canonical SMILES for 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile is CCCCC1=NCC2C(C#N)=CC(C)=C(C)CC2=C1.
What is the InChIKey of 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile?
The InChIKey is JKSQPKLMJRGSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2/c1-4-5-6-16-9-14-7-12(2)13(3)8-15(10-18)17(14)11-19-16/h8-9,17H,4-7,11H2,1-3H3.
What are the key properties of 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile?
3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile has a molecular weight of 254.38 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-6,7-dimethyl-5,9a-dihydro-1H-cyclohepta[c]pyridine-9-carbonitrile is sourced from PubChem (CID 129066397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).