6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile

C11H16N2 — CID 123856788

IUPAC6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile
SMILESC=C1CCC2NC(C#N)CCC2C1
InChIInChI=1S/C11H16N2/c1-8-2-5-11-9(6-8)3-4-10(7-12)13-11/h9-11,13H,1-6H2
InChIKeyJAXRMNRLIMXWIV-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.99
Rot. Bonds

About 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile

6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile (PubChem CID 123856788) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile.

Molecular Properties

Compound Name6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile
PubChem CID123856788
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile
SMILESC=C1CCC2NC(C#N)CCC2C1
InChIInChI=1S/C11H16N2/c1-8-2-5-11-9(6-8)3-4-10(7-12)13-11/h9-11,13H,1-6H2
InChIKeyJAXRMNRLIMXWIV-UHFFFAOYSA-N
XLogP1.99
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carboxamide
CID 123639307
5-methylidene-1,2,3,3a,4,6,7,7a-octahydroindazole
CID 91292382
3-cyclopropyl-5-methylidenecyclohexane-1-carbonitrile
CID 91503336
(3S,5S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 89360005
(3S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 129172394
(1S,3S)-2-azabicyclo[3.1.0]hexane-3-carbonitrile
CID 66694826
4-chloro-6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinazoline
CID 91019306
7-methylidene-2,3,4,4a,5,6,8,8a-octahydro-1H-isoquinoline
CID 90686018
(3aS,6aR)-5-methylidene-2,3,3a,4,6,6a-hexahydro-1H-cyclopenta[b]pyrrole
CID 141370251
5-propan-2-ylpyrrolidine-2-carbonitrile
CID 84762546
(6-methylidene-3,3a,4,5,7,7a-hexahydro-1H-isoindol-2-yl)phosphane
CID 58885312
1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline-2-carbonitrile
CID 102538485

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile?
The IUPAC name of 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile (CID 123856788) is 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile.
What is the SMILES notation for 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile?
The canonical SMILES for 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile is C=C1CCC2NC(C#N)CCC2C1.
What is the InChIKey of 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile?
The InChIKey is JAXRMNRLIMXWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c1-8-2-5-11-9(6-8)3-4-10(7-12)13-11/h9-11,13H,1-6H2.
What are the key properties of 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile?
6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile has a molecular weight of 176.26 g/mol, XLogP of 1.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methylidene-2,3,4,4a,5,7,8,8a-octahydro-1H-quinoline-2-carbonitrile is sourced from PubChem (CID 123856788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).