1-chloro-6,8a-dimethyl-8H-isoquinoline

C11H12ClN — CID 135266304

IUPAC1-chloro-6,8a-dimethyl-8H-isoquinoline
SMILESCC1=CCC2(C)C(=C1)C=CN=C2Cl
InChIInChI=1S/C11H12ClN/c1-8-3-5-11(2)9(7-8)4-6-13-10(11)12/h3-4,6-7H,5H2,1-2H3
InChIKeyDPICQNJXCNSIMS-UHFFFAOYSA-N
MW193.68 g/mol
LogP3.43
Rot. Bonds

About 1-chloro-6,8a-dimethyl-8H-isoquinoline

1-chloro-6,8a-dimethyl-8H-isoquinoline (PubChem CID 135266304) has the molecular formula C11H12ClN and a molecular weight of 193.68 g/mol. Its IUPAC name is 1-chloro-6,8a-dimethyl-8H-isoquinoline.

Molecular Properties

Compound Name1-chloro-6,8a-dimethyl-8H-isoquinoline
PubChem CID135266304
Molecular FormulaC11H12ClN
Molecular Weight193.68 g/mol
Exact Mass193.07
IUPAC Name1-chloro-6,8a-dimethyl-8H-isoquinoline
SMILESCC1=CCC2(C)C(=C1)C=CN=C2Cl
InChIInChI=1S/C11H12ClN/c1-8-3-5-11(2)9(7-8)4-6-13-10(11)12/h3-4,6-7H,5H2,1-2H3
InChIKeyDPICQNJXCNSIMS-UHFFFAOYSA-N
XLogP3.43
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.68
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-6,8a-dimethyl-8H-isoquinoline?
The IUPAC name of 1-chloro-6,8a-dimethyl-8H-isoquinoline (CID 135266304) is 1-chloro-6,8a-dimethyl-8H-isoquinoline.
What is the SMILES notation for 1-chloro-6,8a-dimethyl-8H-isoquinoline?
The canonical SMILES for 1-chloro-6,8a-dimethyl-8H-isoquinoline is CC1=CCC2(C)C(=C1)C=CN=C2Cl.
What is the InChIKey of 1-chloro-6,8a-dimethyl-8H-isoquinoline?
The InChIKey is DPICQNJXCNSIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN/c1-8-3-5-11(2)9(7-8)4-6-13-10(11)12/h3-4,6-7H,5H2,1-2H3.
What are the key properties of 1-chloro-6,8a-dimethyl-8H-isoquinoline?
1-chloro-6,8a-dimethyl-8H-isoquinoline has a molecular weight of 193.68 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-6,8a-dimethyl-8H-isoquinoline is sourced from PubChem (CID 135266304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).