(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline

C9H10ClN — CID 124706971

IUPAC(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline
SMILESCl[C@H]1CCCc2cnccc21
InChIInChI=1S/C9H10ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h4-6,9H,1-3H2/t9-/m0/s1
InChIKeyMKKSBYCWYRRKAR-VIFPVBQESA-N
MW167.64 g/mol
LogP2.70
Rot. Bonds

About (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline

(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline (PubChem CID 124706971) has the molecular formula C9H10ClN and a molecular weight of 167.64 g/mol. Its IUPAC name is (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline
PubChem CID124706971
Molecular FormulaC9H10ClN
Molecular Weight167.64 g/mol
Exact Mass167.05
IUPAC Name(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline
SMILESCl[C@H]1CCCc2cnccc21
InChIInChI=1S/C9H10ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h4-6,9H,1-3H2/t9-/m0/s1
InChIKeyMKKSBYCWYRRKAR-VIFPVBQESA-N
XLogP2.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

actinium;[(5R)-5,6,7,8-tetrahydroisoquinolin-5-yl]azanide
CID 59074393
6,7-dihydro-5H-cyclopenta[c]pyridin-5-ol
CID 12042863
(5R)-6,7-dihydro-5H-cyclopenta[c]pyridin-5-ol
CID 92845053
5-ethyl-5,6,7,8,9,10,11,12,13,14-decahydrocyclododeca[c]pyridine
CID 143716647
ethane;(5S)-5-methyl-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 170960546
5-(2-methylsulfanylpropyl)-5,6,7,8-tetrahydroisoquinoline
CID 146618111
(8S)-N,N-dimethyl-5,6,7,8-tetrahydroisoquinolin-8-amine
CID 92846477
6-bromo-1-chloro-1,2,3,4-tetrahydronaphthalene
CID 18469942
[1-(5,6,7,8-tetrahydroisoquinolin-5-yl)pyrazol-4-yl]boronic acid
CID 155713956
1-(5,6,7,8-tetrahydroisoquinolin-5-yl)piperidine-4-carboxamide
CID 172702565
1-chloro-2-phenyl-3,4-dihydro-1H-2,6-naphthyridine
CID 166068550
N-cyclopropyl-5,6,7,8-tetrahydroisoquinolin-8-amine
CID 83907169

Frequently Asked Questions

What is the IUPAC name of (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline (CID 124706971) is (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline is Cl[C@H]1CCCc2cnccc21.
What is the InChIKey of (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is MKKSBYCWYRRKAR-VIFPVBQESA-N. The full InChI is InChI=1S/C9H10ClN/c10-9-3-1-2-7-6-11-5-4-8(7)9/h4-6,9H,1-3H2/t9-/m0/s1.
What are the key properties of (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline?
(5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 167.64 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-chloro-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 124706971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).