2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile

C11H18N2 — CID 43409039

IUPAC2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile
SMILESN#CCN1CCCC2CCCCC21
InChIInChI=1S/C11H18N2/c12-7-9-13-8-3-5-10-4-1-2-6-11(10)13/h10-11H,1-6,8-9H2
InChIKeyBLOIDUVEBKSVSL-UHFFFAOYSA-N
MW178.28 g/mol
LogP2.16
Rot. Bonds1

About 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile

2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile (PubChem CID 43409039) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile
PubChem CID43409039
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile
SMILESN#CCN1CCCC2CCCCC21
InChIInChI=1S/C11H18N2/c12-7-9-13-8-3-5-10-4-1-2-6-11(10)13/h10-11H,1-6,8-9H2
InChIKeyBLOIDUVEBKSVSL-UHFFFAOYSA-N
XLogP2.16
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Methyldecahydroquinoline
CID 86057
trans-Decahydro-1-methylquinoline
CID 101889
Quinoline, decahydro-1-methyl-, cis-
CID 23277875
cis-Decahydro-1-methylquinoline
CID 642630
Quinoline, decahydro-1-methyl-, trans-
CID 21629254
(2s,4Ar,8as)-1,2-dimethyl-decahydro-quinoline
CID 21677713
(2r,4Ar,8as)-1,2-dimethyl-decahydro-quinoline
CID 21677714
1,2-Dimethyldecahydroquinoline
CID 12278475
N-methylperhydroacridine
CID 12775977
(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine-1-carbonitrile
CID 101778220
N-ethyl-trans-decahydroquinoline
CID 129709006
1-(trifluoromethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 54317751

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile?
The IUPAC name of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile (CID 43409039) is 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile.
What is the SMILES notation for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile?
The canonical SMILES for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile is N#CCN1CCCC2CCCCC21.
What is the InChIKey of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile?
The InChIKey is BLOIDUVEBKSVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c12-7-9-13-8-3-5-10-4-1-2-6-11(10)13/h10-11H,1-6,8-9H2.
What are the key properties of 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile?
2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile has a molecular weight of 178.28 g/mol, XLogP of 2.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)acetonitrile is sourced from PubChem (CID 43409039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).