3,7,8-trimethylisoquinoline

C12H13N — CID 155669978

IUPAC3,7,8-trimethylisoquinoline
SMILESCc1cc2ccc(C)c(C)c2cn1
InChIInChI=1S/C12H13N/c1-8-4-5-11-6-9(2)13-7-12(11)10(8)3/h4-7H,1-3H3
InChIKeyUZEFQPZFOPMNMQ-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.16
Rot. Bonds

About 3,7,8-trimethylisoquinoline

3,7,8-trimethylisoquinoline (PubChem CID 155669978) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 3,7,8-trimethylisoquinoline.

Molecular Properties

Compound Name3,7,8-trimethylisoquinoline
PubChem CID155669978
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name3,7,8-trimethylisoquinoline
SMILESCc1cc2ccc(C)c(C)c2cn1
InChIInChI=1S/C12H13N/c1-8-4-5-11-6-9(2)13-7-12(11)10(8)3/h4-7H,1-3H3
InChIKeyUZEFQPZFOPMNMQ-UHFFFAOYSA-N
XLogP3.16
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,7,8-trimethylisoquinoline?
The IUPAC name of 3,7,8-trimethylisoquinoline (CID 155669978) is 3,7,8-trimethylisoquinoline.
What is the SMILES notation for 3,7,8-trimethylisoquinoline?
The canonical SMILES for 3,7,8-trimethylisoquinoline is Cc1cc2ccc(C)c(C)c2cn1.
What is the InChIKey of 3,7,8-trimethylisoquinoline?
The InChIKey is UZEFQPZFOPMNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-8-4-5-11-6-9(2)13-7-12(11)10(8)3/h4-7H,1-3H3.
What are the key properties of 3,7,8-trimethylisoquinoline?
3,7,8-trimethylisoquinoline has a molecular weight of 171.24 g/mol, XLogP of 3.16, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7,8-trimethylisoquinoline is sourced from PubChem (CID 155669978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).