2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

C9H16ClN — CID 42608910

IUPAC2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESClC1CCC2CCCCC2N1
InChIInChI=1S/C9H16ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-9,11H,1-6H2
InChIKeyKSOWQNPUYLXPKB-UHFFFAOYSA-N
MW173.69 g/mol
LogP2.49
Rot. Bonds

About 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline

2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 42608910) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID42608910
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESClC1CCC2CCCCC2N1
InChIInChI=1S/C9H16ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-9,11H,1-6H2
InChIKeyKSOWQNPUYLXPKB-UHFFFAOYSA-N
XLogP2.49
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.69
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

2-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 5242210
(8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 58883048
(4aR,8aR)-2-methyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
CID 15555472
2,3-dichloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoxaline
CID 67478393
2-methyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine
CID 82413509
2-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-cyclohepta[b]pyridine
CID 137457040
ethane;2-methyl-2,3,4,4a,5,6,7,7a-octahydro-1H-cyclopenta[b]pyridine
CID 156888841
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-1-cyclopropylmethanamine
CID 66470617
N-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-ylmethyl)-2-methylpropan-2-amine
CID 66470012
3,21-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosane
CID 59063341
2-azatricyclo[7.3.0.03,7]dodecane
CID 14195049
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-N,N-dimethylmethanamine
CID 66469009

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 42608910) is 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is ClC1CCC2CCCCC2N1.
What is the InChIKey of 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is KSOWQNPUYLXPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h7-9,11H,1-6H2.
What are the key properties of 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 173.69 g/mol, XLogP of 2.49, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 42608910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).