3-(3-chloroprop-1-enyl)isoquinoline

C12H10ClN — CID 54559719

IUPAC3-(3-chloroprop-1-enyl)isoquinoline
SMILESClCC=Cc1cc2ccccc2cn1
InChIInChI=1S/C12H10ClN/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-14-12/h1-6,8-9H,7H2
InChIKeyZPRIUQJWNPJQFB-UHFFFAOYSA-N
MW203.67 g/mol
LogP3.49
Rot. Bonds2

About 3-(3-chloroprop-1-enyl)isoquinoline

3-(3-chloroprop-1-enyl)isoquinoline (PubChem CID 54559719) has the molecular formula C12H10ClN and a molecular weight of 203.67 g/mol. Its IUPAC name is 3-(3-chloroprop-1-enyl)isoquinoline.

Molecular Properties

Compound Name3-(3-chloroprop-1-enyl)isoquinoline
PubChem CID54559719
Molecular FormulaC12H10ClN
Molecular Weight203.67 g/mol
Exact Mass203.05
IUPAC Name3-(3-chloroprop-1-enyl)isoquinoline
SMILESClCC=Cc1cc2ccccc2cn1
InChIInChI=1S/C12H10ClN/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-14-12/h1-6,8-9H,7H2
InChIKeyZPRIUQJWNPJQFB-UHFFFAOYSA-N
XLogP3.49
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 ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[(E)-4-methylpent-1-enyl]isoquinoline
CID 140702879
2-[(E)-3-chloroprop-1-enyl]naphthalene
CID 12965767
6-(3-chloroprop-1-enyl)pyridin-3-ol
CID 169476869
ethyl (E)-3-isoquinolin-3-ylprop-2-enoate
CID 67289613
2-[(E)-3-chloroprop-1-enyl]-6-methylpyridine;hydrochloride
CID 19985812
[6-(3-chloroprop-1-enyl)-2-pyridinyl]hydrazine
CID 169477136
methyl 6-(3-chloroprop-1-enyl)pyridine-3-carboxylate
CID 169477730
[(E)-3-chloroprop-1-enyl]benzene;hydron
CID 174539817
1-isoquinolin-3-yl-N-methylethanimine
CID 162729378
isoquinolin-3-ylmethanesulfonyl chloride
CID 84801159
3-[(Z)-2-naphthalen-2-ylethenyl]quinoline
CID 11300516
ethane;isoquinolin-3-ylphosphane
CID 167500281

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloroprop-1-enyl)isoquinoline?
The IUPAC name of 3-(3-chloroprop-1-enyl)isoquinoline (CID 54559719) is 3-(3-chloroprop-1-enyl)isoquinoline.
What is the SMILES notation for 3-(3-chloroprop-1-enyl)isoquinoline?
The canonical SMILES for 3-(3-chloroprop-1-enyl)isoquinoline is ClCC=Cc1cc2ccccc2cn1.
What is the InChIKey of 3-(3-chloroprop-1-enyl)isoquinoline?
The InChIKey is ZPRIUQJWNPJQFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN/c13-7-3-6-12-8-10-4-1-2-5-11(10)9-14-12/h1-6,8-9H,7H2.
What are the key properties of 3-(3-chloroprop-1-enyl)isoquinoline?
3-(3-chloroprop-1-enyl)isoquinoline has a molecular weight of 203.67 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloroprop-1-enyl)isoquinoline is sourced from PubChem (CID 54559719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).