1-chloro-3,5-dimethylisoquinoline

C11H10ClN — CID 88921604

IUPAC1-chloro-3,5-dimethylisoquinoline
SMILESCc1cc2c(C)cccc2c(Cl)n1
InChIInChI=1S/C11H10ClN/c1-7-4-3-5-9-10(7)6-8(2)13-11(9)12/h3-6H,1-2H3
InChIKeyCDESWJJEVNGJIE-UHFFFAOYSA-N
MW191.66 g/mol
LogP3.51
Rot. Bonds

About 1-chloro-3,5-dimethylisoquinoline

1-chloro-3,5-dimethylisoquinoline (PubChem CID 88921604) has the molecular formula C11H10ClN and a molecular weight of 191.66 g/mol. Its IUPAC name is 1-chloro-3,5-dimethylisoquinoline.

Molecular Properties

Compound Name1-chloro-3,5-dimethylisoquinoline
PubChem CID88921604
Molecular FormulaC11H10ClN
Molecular Weight191.66 g/mol
Exact Mass191.05
IUPAC Name1-chloro-3,5-dimethylisoquinoline
SMILESCc1cc2c(C)cccc2c(Cl)n1
InChIInChI=1S/C11H10ClN/c1-7-4-3-5-9-10(7)6-8(2)13-11(9)12/h3-6H,1-2H3
InChIKeyCDESWJJEVNGJIE-UHFFFAOYSA-N
XLogP3.51
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.66
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3,5-dimethylisoquinoline?
The IUPAC name of 1-chloro-3,5-dimethylisoquinoline (CID 88921604) is 1-chloro-3,5-dimethylisoquinoline.
What is the SMILES notation for 1-chloro-3,5-dimethylisoquinoline?
The canonical SMILES for 1-chloro-3,5-dimethylisoquinoline is Cc1cc2c(C)cccc2c(Cl)n1.
What is the InChIKey of 1-chloro-3,5-dimethylisoquinoline?
The InChIKey is CDESWJJEVNGJIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN/c1-7-4-3-5-9-10(7)6-8(2)13-11(9)12/h3-6H,1-2H3.
What are the key properties of 1-chloro-3,5-dimethylisoquinoline?
1-chloro-3,5-dimethylisoquinoline has a molecular weight of 191.66 g/mol, XLogP of 3.51, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3,5-dimethylisoquinoline is sourced from PubChem (CID 88921604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).