1-(1H-isoquinolin-2-yl)prop-1-en-1-ol

C12H13NO — CID 67836198

IUPAC1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
SMILESCC=C(O)N1C=Cc2ccccc2C1
InChIInChI=1S/C12H13NO/c1-2-12(14)13-8-7-10-5-3-4-6-11(10)9-13/h2-8,14H,9H2,1H3
InChIKeyJXVVBTJEMIKNBX-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.89
Rot. Bonds1

About 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol

1-(1H-isoquinolin-2-yl)prop-1-en-1-ol (PubChem CID 67836198) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol.

Molecular Properties

Compound Name1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
PubChem CID67836198
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-(1H-isoquinolin-2-yl)prop-1-en-1-ol
SMILESCC=C(O)N1C=Cc2ccccc2C1
InChIInChI=1S/C12H13NO/c1-2-12(14)13-8-7-10-5-3-4-6-11(10)9-13/h2-8,14H,9H2,1H3
InChIKeyJXVVBTJEMIKNBX-UHFFFAOYSA-N
XLogP2.89
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol 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 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol?
The IUPAC name of 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol (CID 67836198) is 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol.
What is the SMILES notation for 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol?
The canonical SMILES for 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol is CC=C(O)N1C=Cc2ccccc2C1.
What is the InChIKey of 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol?
The InChIKey is JXVVBTJEMIKNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-2-12(14)13-8-7-10-5-3-4-6-11(10)9-13/h2-8,14H,9H2,1H3.
What are the key properties of 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol?
1-(1H-isoquinolin-2-yl)prop-1-en-1-ol has a molecular weight of 187.24 g/mol, XLogP of 2.89, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-isoquinolin-2-yl)prop-1-en-1-ol is sourced from PubChem (CID 67836198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).