(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline

C9H12ClN — CID 162398898

IUPAC(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline
SMILESClC1=N[C@@H]2CCCC[C@@H]2C=C1
InChIInChI=1S/C9H12ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h5-8H,1-4H2/t7-,8-/m1/s1
InChIKeyILWKMAGACRMEIH-HTQZYQBOSA-N
MW169.66 g/mol
LogP2.75
Rot. Bonds

About (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline

(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline (PubChem CID 162398898) has the molecular formula C9H12ClN and a molecular weight of 169.66 g/mol. Its IUPAC name is (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline.

Molecular Properties

Compound Name(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline
PubChem CID162398898
Molecular FormulaC9H12ClN
Molecular Weight169.66 g/mol
Exact Mass169.07
IUPAC Name(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline
SMILESClC1=N[C@@H]2CCCC[C@@H]2C=C1
InChIInChI=1S/C9H12ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h5-8H,1-4H2/t7-,8-/m1/s1
InChIKeyILWKMAGACRMEIH-HTQZYQBOSA-N
XLogP2.75
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.66
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline with MolForge

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

Launch Full Analysis

Related Compounds

2,3,4,4a,5,6-Hexahydroquinoline
CID 11062444
(4aR,8aR)-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 135042631
(4aR,8aR)-4a,5,6,7,8,8a-hexahydroquinoline
CID 164667482
4a,5,6,7,8,8a-Hexahydroquinoline
CID 20587581
8-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 90905842
7-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 129238576
2-Propan-2-yl-4a,5,6,7,8,8a-hexahydroquinoline
CID 134228469
4a,5,6,7,8,8a-Hexahydroquinoline-2-carbonitrile
CID 145857570
2-Methyl-4a,5,6,7,8,8a-hexahydroquinoline
CID 145857573
(4aR)-7-iodo-4a,5,6,7,8,8a-hexahydroquinoline
CID 155402756
6-Iodo-4a,5,6,7,8,8a-hexahydroquinoline
CID 164078031
7-Chloro-2-methyl-4a,5,6,7,8,8a-hexahydroquinoline;ethane
CID 170974364

Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline?
The IUPAC name of (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline (CID 162398898) is (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline.
What is the SMILES notation for (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline?
The canonical SMILES for (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline is ClC1=N[C@@H]2CCCC[C@@H]2C=C1.
What is the InChIKey of (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline?
The InChIKey is ILWKMAGACRMEIH-HTQZYQBOSA-N. The full InChI is InChI=1S/C9H12ClN/c10-9-6-5-7-3-1-2-4-8(7)11-9/h5-8H,1-4H2/t7-,8-/m1/s1.
What are the key properties of (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline?
(4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline has a molecular weight of 169.66 g/mol, XLogP of 2.75, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-2-chloro-4a,5,6,7,8,8a-hexahydroquinoline is sourced from PubChem (CID 162398898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).