isoquinoline

C9H7N — CID 8405

IUPACisoquinoline
SMILESc1ccc2cnccc2c1
InChIInChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKeyAWJUIBRHMBBTKR-UHFFFAOYSA-N
MW129.16 g/mol
LogP2.23
Rot. Bonds

About isoquinoline

isoquinoline (PubChem CID 8405) has the molecular formula C9H7N and a molecular weight of 129.16 g/mol. Its IUPAC name is isoquinoline.

Molecular Properties

Compound Nameisoquinoline
PubChem CID8405
Molecular FormulaC9H7N
Molecular Weight129.16 g/mol
Exact Mass129.06
IUPAC Nameisoquinoline
SMILESc1ccc2cnccc2c1
InChIInChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H
InChIKeyAWJUIBRHMBBTKR-UHFFFAOYSA-N
XLogP2.23
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of isoquinoline?
The IUPAC name of isoquinoline (CID 8405) is isoquinoline.
What is the SMILES notation for isoquinoline?
The canonical SMILES for isoquinoline is c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline?
The InChIKey is AWJUIBRHMBBTKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N/c1-2-4-9-7-10-6-5-8(9)3-1/h1-7H.
What are the key properties of isoquinoline?
isoquinoline has a molecular weight of 129.16 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline is sourced from PubChem (CID 8405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).