1,3,4-trimethylisoquinoline

C12H13N — CID 59961835

IUPAC1,3,4-trimethylisoquinoline
SMILESCc1nc(C)c2ccccc2c1C
InChIInChI=1S/C12H13N/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-7H,1-3H3
InChIKeyVDNJEAJXNJSERV-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.16
Rot. Bonds

About 1,3,4-trimethylisoquinoline

1,3,4-trimethylisoquinoline (PubChem CID 59961835) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is 1,3,4-trimethylisoquinoline.

Molecular Properties

Compound Name1,3,4-trimethylisoquinoline
PubChem CID59961835
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Name1,3,4-trimethylisoquinoline
SMILESCc1nc(C)c2ccccc2c1C
InChIInChI=1S/C12H13N/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-7H,1-3H3
InChIKeyVDNJEAJXNJSERV-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 1,3,4-trimethylisoquinoline?
The IUPAC name of 1,3,4-trimethylisoquinoline (CID 59961835) is 1,3,4-trimethylisoquinoline.
What is the SMILES notation for 1,3,4-trimethylisoquinoline?
The canonical SMILES for 1,3,4-trimethylisoquinoline is Cc1nc(C)c2ccccc2c1C.
What is the InChIKey of 1,3,4-trimethylisoquinoline?
The InChIKey is VDNJEAJXNJSERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N/c1-8-9(2)13-10(3)12-7-5-4-6-11(8)12/h4-7H,1-3H3.
What are the key properties of 1,3,4-trimethylisoquinoline?
1,3,4-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 1,3,4-trimethylisoquinoline is sourced from PubChem (CID 59961835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).