5-(1-chloroprop-2-enyl)isoquinoline

C12H10ClN — CID 70387078

IUPAC5-(1-chloroprop-2-enyl)isoquinoline
SMILESC=CC(Cl)c1cccc2cnccc12
InChIInChI=1S/C12H10ClN/c1-2-12(13)11-5-3-4-9-8-14-7-6-10(9)11/h2-8,12H,1H2
InChIKeyNCKOECCWDGTJCB-UHFFFAOYSA-N
MW203.67 g/mol
LogP3.70
Rot. Bonds2

About 5-(1-chloroprop-2-enyl)isoquinoline

5-(1-chloroprop-2-enyl)isoquinoline (PubChem CID 70387078) has the molecular formula C12H10ClN and a molecular weight of 203.67 g/mol. Its IUPAC name is 5-(1-chloroprop-2-enyl)isoquinoline.

Molecular Properties

Compound Name5-(1-chloroprop-2-enyl)isoquinoline
PubChem CID70387078
Molecular FormulaC12H10ClN
Molecular Weight203.67 g/mol
Exact Mass203.05
IUPAC Name5-(1-chloroprop-2-enyl)isoquinoline
SMILESC=CC(Cl)c1cccc2cnccc12
InChIInChI=1S/C12H10ClN/c1-2-12(13)11-5-3-4-9-8-14-7-6-10(9)11/h2-8,12H,1H2
InChIKeyNCKOECCWDGTJCB-UHFFFAOYSA-N
XLogP3.70
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.67
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(1-chloroprop-2-enyl)isoquinoline with MolForge

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

Launch Full Analysis

Related Compounds

(1S)-1-isoquinolin-5-ylethanol
CID 94831084
(2-chlorophenyl)-isoquinolin-5-ylmethanol
CID 62813520
(2,3-dichlorophenyl)-isoquinolin-5-ylmethanamine
CID 115853206
isoquinolin-5-yl(phenyl)methanamine
CID 55118760
2-amino-2-isoquinolin-5-ylethanol
CID 55271452
(1S)-1-isoquinolin-5-ylpropan-1-amine
CID 55253697
(3-chlorophenyl)-isoquinolin-5-ylmethanamine
CID 55118758
2-isoquinolin-5-yloxybut-3-en-1-ol
CID 166518489
N-[isoquinolin-5-yl(pyridin-4-yl)methyl]propan-1-amine
CID 62814161
1-isoquinolin-5-yl-3-sulfanylpropane-1,2-diol
CID 170820096
(2-iodophenyl)-isoquinolin-5-ylmethanol
CID 115794969
(2-aminophenyl)-isoquinolin-5-ylmethanol
CID 64832372

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroprop-2-enyl)isoquinoline?
The IUPAC name of 5-(1-chloroprop-2-enyl)isoquinoline (CID 70387078) is 5-(1-chloroprop-2-enyl)isoquinoline.
What is the SMILES notation for 5-(1-chloroprop-2-enyl)isoquinoline?
The canonical SMILES for 5-(1-chloroprop-2-enyl)isoquinoline is C=CC(Cl)c1cccc2cnccc12.
What is the InChIKey of 5-(1-chloroprop-2-enyl)isoquinoline?
The InChIKey is NCKOECCWDGTJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN/c1-2-12(13)11-5-3-4-9-8-14-7-6-10(9)11/h2-8,12H,1H2.
What are the key properties of 5-(1-chloroprop-2-enyl)isoquinoline?
5-(1-chloroprop-2-enyl)isoquinoline has a molecular weight of 203.67 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroprop-2-enyl)isoquinoline is sourced from PubChem (CID 70387078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).