5-chloro-4-methylisoquinoline

C10H8ClN — CID 142595280

IUPAC5-chloro-4-methylisoquinoline
SMILESCc1cncc2cccc(Cl)c12
InChIInChI=1S/C10H8ClN/c1-7-5-12-6-8-3-2-4-9(11)10(7)8/h2-6H,1H3
InChIKeyTYRLRRHKMSIMOE-UHFFFAOYSA-N
MW177.63 g/mol
LogP3.20
Rot. Bonds

About 5-chloro-4-methylisoquinoline

5-chloro-4-methylisoquinoline (PubChem CID 142595280) has the molecular formula C10H8ClN and a molecular weight of 177.63 g/mol. Its IUPAC name is 5-chloro-4-methylisoquinoline.

Molecular Properties

Compound Name5-chloro-4-methylisoquinoline
PubChem CID142595280
Molecular FormulaC10H8ClN
Molecular Weight177.63 g/mol
Exact Mass177.03
IUPAC Name5-chloro-4-methylisoquinoline
SMILESCc1cncc2cccc(Cl)c12
InChIInChI=1S/C10H8ClN/c1-7-5-12-6-8-3-2-4-9(11)10(7)8/h2-6H,1H3
InChIKeyTYRLRRHKMSIMOE-UHFFFAOYSA-N
XLogP3.20
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.63
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-methylisoquinoline?
The IUPAC name of 5-chloro-4-methylisoquinoline (CID 142595280) is 5-chloro-4-methylisoquinoline.
What is the SMILES notation for 5-chloro-4-methylisoquinoline?
The canonical SMILES for 5-chloro-4-methylisoquinoline is Cc1cncc2cccc(Cl)c12.
What is the InChIKey of 5-chloro-4-methylisoquinoline?
The InChIKey is TYRLRRHKMSIMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN/c1-7-5-12-6-8-3-2-4-9(11)10(7)8/h2-6H,1H3.
What are the key properties of 5-chloro-4-methylisoquinoline?
5-chloro-4-methylisoquinoline has a molecular weight of 177.63 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-methylisoquinoline is sourced from PubChem (CID 142595280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).