6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline

C9H8Cl3N — CID 12595086

IUPAC6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1cc2c(c(Cl)c1Cl)CNCC2
InChIInChI=1S/C9H8Cl3N/c10-7-3-5-1-2-13-4-6(5)8(11)9(7)12/h3,13H,1-2,4H2
InChIKeyDYLOZSJRCGMHPX-UHFFFAOYSA-N
MW236.53 g/mol
LogP3.29
Rot. Bonds

About 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline

6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline (PubChem CID 12595086) has the molecular formula C9H8Cl3N and a molecular weight of 236.53 g/mol. Its IUPAC name is 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline.

Molecular Properties

Compound Name6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline
PubChem CID12595086
Molecular FormulaC9H8Cl3N
Molecular Weight236.53 g/mol
Exact Mass234.97
IUPAC Name6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline
SMILESClc1cc2c(c(Cl)c1Cl)CNCC2
InChIInChI=1S/C9H8Cl3N/c10-7-3-5-1-2-13-4-6(5)8(11)9(7)12/h3,13H,1-2,4H2
InChIKeyDYLOZSJRCGMHPX-UHFFFAOYSA-N
XLogP3.29
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.53
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline?
The IUPAC name of 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline (CID 12595086) is 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline.
What is the SMILES notation for 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline?
The canonical SMILES for 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline is Clc1cc2c(c(Cl)c1Cl)CNCC2.
What is the InChIKey of 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline?
The InChIKey is DYLOZSJRCGMHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Cl3N/c10-7-3-5-1-2-13-4-6(5)8(11)9(7)12/h3,13H,1-2,4H2.
What are the key properties of 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline?
6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline has a molecular weight of 236.53 g/mol, XLogP of 3.29, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8-trichloro-1,2,3,4-tetrahydroisoquinoline is sourced from PubChem (CID 12595086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).