4-chloro-1,2,3,4-tetrahydroisoquinoline

C9H10ClN — CID 91517111

IUPAC4-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClC1CNCc2ccccc21
InChIInChI=1S/C9H10ClN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2
InChIKeyFFVJTLNGRRBMMJ-UHFFFAOYSA-N
MW167.64 g/mol
LogP2.07
Rot. Bonds

About 4-chloro-1,2,3,4-tetrahydroisoquinoline

4-chloro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 91517111) has the molecular formula C9H10ClN and a molecular weight of 167.64 g/mol. Its IUPAC name is 4-chloro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name4-chloro-1,2,3,4-tetrahydroisoquinoline
PubChem CID91517111
Molecular FormulaC9H10ClN
Molecular Weight167.64 g/mol
Exact Mass167.05
IUPAC Name4-chloro-1,2,3,4-tetrahydroisoquinoline
SMILESClC1CNCc2ccccc21
InChIInChI=1S/C9H10ClN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2
InChIKeyFFVJTLNGRRBMMJ-UHFFFAOYSA-N
XLogP2.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.64
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 4-chloro-1,2,3,4-tetrahydroisoquinoline (CID 91517111) is 4-chloro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 4-chloro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 4-chloro-1,2,3,4-tetrahydroisoquinoline is ClC1CNCc2ccccc21.
What is the InChIKey of 4-chloro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is FFVJTLNGRRBMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN/c10-9-6-11-5-7-3-1-2-4-8(7)9/h1-4,9,11H,5-6H2.
What are the key properties of 4-chloro-1,2,3,4-tetrahydroisoquinoline?
4-chloro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 167.64 g/mol, XLogP of 2.07, 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-tetrahydroisoquinoline is sourced from PubChem (CID 91517111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).