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

C9H16ClN — CID 586789

IUPAC4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESClC1CCNC2CCCCC12
InChIInChI=1S/C9H16ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7-9,11H,1-6H2
InChIKeyZWRZSBDOSLQQRX-UHFFFAOYSA-N
MW173.69 g/mol
LogP2.15
Rot. Bonds

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

4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (PubChem CID 586789) has the molecular formula C9H16ClN and a molecular weight of 173.69 g/mol. Its IUPAC name is 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.

Molecular Properties

Compound Name4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
PubChem CID586789
Molecular FormulaC9H16ClN
Molecular Weight173.69 g/mol
Exact Mass173.10
IUPAC Name4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline
SMILESClC1CCNC2CCCCC12
InChIInChI=1S/C9H16ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7-9,11H,1-6H2
InChIKeyZWRZSBDOSLQQRX-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The IUPAC name of 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline (CID 586789) is 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline.
What is the SMILES notation for 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The canonical SMILES for 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is ClC1CCNC2CCCCC12.
What is the InChIKey of 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
The InChIKey is ZWRZSBDOSLQQRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClN/c10-8-5-6-11-9-4-2-1-3-7(8)9/h7-9,11H,1-6H2.
What are the key properties of 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline?
4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline has a molecular weight of 173.69 g/mol, XLogP of 2.15, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline is sourced from PubChem (CID 586789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).