1-methylisoquinoline-3,4-dicarbonitrile

C12H7N3 — CID 89141379

IUPAC1-methylisoquinoline-3,4-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)c2ccccc12
InChIInChI=1S/C12H7N3/c1-8-9-4-2-3-5-10(9)11(6-13)12(7-14)15-8/h2-5H,1H3
InChIKeyXRASCIKYXNVYBI-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.29
Rot. Bonds

About 1-methylisoquinoline-3,4-dicarbonitrile

1-methylisoquinoline-3,4-dicarbonitrile (PubChem CID 89141379) has the molecular formula C12H7N3 and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-methylisoquinoline-3,4-dicarbonitrile.

Molecular Properties

Compound Name1-methylisoquinoline-3,4-dicarbonitrile
PubChem CID89141379
Molecular FormulaC12H7N3
Molecular Weight193.21 g/mol
Exact Mass193.06
IUPAC Name1-methylisoquinoline-3,4-dicarbonitrile
SMILESCc1nc(C#N)c(C#N)c2ccccc12
InChIInChI=1S/C12H7N3/c1-8-9-4-2-3-5-10(9)11(6-13)12(7-14)15-8/h2-5H,1H3
InChIKeyXRASCIKYXNVYBI-UHFFFAOYSA-N
XLogP2.29
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methylisoquinoline-3,4-dicarbonitrile?
The IUPAC name of 1-methylisoquinoline-3,4-dicarbonitrile (CID 89141379) is 1-methylisoquinoline-3,4-dicarbonitrile.
What is the SMILES notation for 1-methylisoquinoline-3,4-dicarbonitrile?
The canonical SMILES for 1-methylisoquinoline-3,4-dicarbonitrile is Cc1nc(C#N)c(C#N)c2ccccc12.
What is the InChIKey of 1-methylisoquinoline-3,4-dicarbonitrile?
The InChIKey is XRASCIKYXNVYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N3/c1-8-9-4-2-3-5-10(9)11(6-13)12(7-14)15-8/h2-5H,1H3.
What are the key properties of 1-methylisoquinoline-3,4-dicarbonitrile?
1-methylisoquinoline-3,4-dicarbonitrile has a molecular weight of 193.21 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylisoquinoline-3,4-dicarbonitrile is sourced from PubChem (CID 89141379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).