isoquinoline;prop-1-ene

C12H13N — CID 142462490

IUPACisoquinoline;prop-1-ene
SMILESC=CC.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C3H6/c1-2-4-9-7-10-6-5-8(9)3-1;1-3-2/h1-7H;3H,1H2,2H3
InChIKeyZSSIHTYCRYYVKO-UHFFFAOYSA-N
MW171.24 g/mol
LogP3.43
Rot. Bonds

About isoquinoline;prop-1-ene

isoquinoline;prop-1-ene (PubChem CID 142462490) has the molecular formula C12H13N and a molecular weight of 171.24 g/mol. Its IUPAC name is isoquinoline;prop-1-ene.

Molecular Properties

Compound Nameisoquinoline;prop-1-ene
PubChem CID142462490
Molecular FormulaC12H13N
Molecular Weight171.24 g/mol
Exact Mass171.10
IUPAC Nameisoquinoline;prop-1-ene
SMILESC=CC.c1ccc2cnccc2c1
InChIInChI=1S/C9H7N.C3H6/c1-2-4-9-7-10-6-5-8(9)3-1;1-3-2/h1-7H;3H,1H2,2H3
InChIKeyZSSIHTYCRYYVKO-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze isoquinoline;prop-1-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of isoquinoline;prop-1-ene?
The IUPAC name of isoquinoline;prop-1-ene (CID 142462490) is isoquinoline;prop-1-ene.
What is the SMILES notation for isoquinoline;prop-1-ene?
The canonical SMILES for isoquinoline;prop-1-ene is C=CC.c1ccc2cnccc2c1.
What is the InChIKey of isoquinoline;prop-1-ene?
The InChIKey is ZSSIHTYCRYYVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C3H6/c1-2-4-9-7-10-6-5-8(9)3-1;1-3-2/h1-7H;3H,1H2,2H3.
What are the key properties of isoquinoline;prop-1-ene?
isoquinoline;prop-1-ene has a molecular weight of 171.24 g/mol, XLogP of 3.43, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for isoquinoline;prop-1-ene is sourced from PubChem (CID 142462490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).