10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine

C12H21N — CID 154721531

IUPAC10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine
SMILESC=C1CCN2CCCCCC2(C)C1
InChIInChI=1S/C12H21N/c1-11-6-9-13-8-5-3-4-7-12(13,2)10-11/h1,3-10H2,2H3
InChIKeyGMCDQDHKPDDTCJ-UHFFFAOYSA-N
MW179.31 g/mol
LogP2.97
Rot. Bonds

About 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine

10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine (PubChem CID 154721531) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine.

Molecular Properties

Compound Name10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine
PubChem CID154721531
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine
SMILESC=C1CCN2CCCCCC2(C)C1
InChIInChI=1S/C12H21N/c1-11-6-9-13-8-5-3-4-7-12(13,2)10-11/h1,3-10H2,2H3
InChIKeyGMCDQDHKPDDTCJ-UHFFFAOYSA-N
XLogP2.97
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 52.97
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 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
The IUPAC name of 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine (CID 154721531) is 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine.
What is the SMILES notation for 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
The canonical SMILES for 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine is C=C1CCN2CCCCCC2(C)C1.
What is the InChIKey of 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
The InChIKey is GMCDQDHKPDDTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N/c1-11-6-9-13-8-5-3-4-7-12(13,2)10-11/h1,3-10H2,2H3.
What are the key properties of 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine?
10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine has a molecular weight of 179.31 g/mol, XLogP of 2.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10a-methyl-2-methylidene-1,3,4,6,7,8,9,10-octahydropyrido[1,2-a]azepine is sourced from PubChem (CID 154721531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).