1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile

C12H16N2 — CID 90043301

IUPAC1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESCN1CC(C#N)CC2CC=CC=CC21
InChIInChI=1S/C12H16N2/c1-14-9-10(8-13)7-11-5-3-2-4-6-12(11)14/h2-4,6,10-12H,5,7,9H2,1H3
InChIKeyJEJGMMPHQAUHCR-UHFFFAOYSA-N
MW188.27 g/mol
LogP1.96
Rot. Bonds

About 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile

1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile (PubChem CID 90043301) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile.

Molecular Properties

Compound Name1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile
PubChem CID90043301
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile
SMILESCN1CC(C#N)CC2CC=CC=CC21
InChIInChI=1S/C12H16N2/c1-14-9-10(8-13)7-11-5-3-2-4-6-12(11)14/h2-4,6,10-12H,5,7,9H2,1H3
InChIKeyJEJGMMPHQAUHCR-UHFFFAOYSA-N
XLogP1.96
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The IUPAC name of 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile (CID 90043301) is 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile.
What is the SMILES notation for 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The canonical SMILES for 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile is CN1CC(C#N)CC2CC=CC=CC21.
What is the InChIKey of 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
The InChIKey is JEJGMMPHQAUHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-14-9-10(8-13)7-11-5-3-2-4-6-12(11)14/h2-4,6,10-12H,5,7,9H2,1H3.
What are the key properties of 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile?
1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile has a molecular weight of 188.27 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,3,4,4a,5,9a-hexahydrocyclohepta[b]pyridine-3-carbonitrile is sourced from PubChem (CID 90043301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).