4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline

C13H12ClN — CID 104505376

IUPAC4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline
SMILESC/C(=C/c1cncc2ccccc12)CCl
InChIInChI=1S/C13H12ClN/c1-10(7-14)6-12-9-15-8-11-4-2-3-5-13(11)12/h2-6,8-9H,7H2,1H3/b10-6-
InChIKeyOXSAISSVTWUIHP-POHAHGRESA-N
MW217.70 g/mol
LogP3.88
Rot. Bonds2

About 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline

4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline (PubChem CID 104505376) has the molecular formula C13H12ClN and a molecular weight of 217.70 g/mol. Its IUPAC name is 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline.

Molecular Properties

Compound Name4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline
PubChem CID104505376
Molecular FormulaC13H12ClN
Molecular Weight217.70 g/mol
Exact Mass217.07
IUPAC Name4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline
SMILESC/C(=C/c1cncc2ccccc12)CCl
InChIInChI=1S/C13H12ClN/c1-10(7-14)6-12-9-15-8-11-4-2-3-5-13(11)12/h2-6,8-9H,7H2,1H3/b10-6-
InChIKeyOXSAISSVTWUIHP-POHAHGRESA-N
XLogP3.88
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 53.88
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

4-[(Z)-2-(chloromethyl)-3-methylbut-1-enyl]isoquinoline
CID 104505374
4-[(Z)-3-methyl-2-nitrobut-1-enyl]isoquinoline
CID 113420196
1-[(Z)-3-chloro-2-methylprop-1-enyl]-2-methylbenzene
CID 131387958
hydron;isoquinoline-4-carbaldehyde
CID 174467251
4-[(Z)-4-methyl-2-nitropent-1-enyl]isoquinoline
CID 104504776
isoquinoline-4-carbaldehyde;triethylborane
CID 10868869
N-[(2Z)-2-(isoquinolin-4-ylmethylidene)-3-methylbutyl]cyclopropanamine
CID 104505397
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
CID 117072545
N-ethyl-4-isoquinolin-4-ylbut-3-en-1-amine
CID 79593389
1-(3-bromo-2-methylprop-1-enyl)naphthalene
CID 79323656
4-(chloromethyl)isoquinoline;hydrochloride
CID 12746379
4-(2-methylsulfonylethenyl)isoquinoline
CID 71427427

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline?
The IUPAC name of 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline (CID 104505376) is 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline.
What is the SMILES notation for 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline?
The canonical SMILES for 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline is C/C(=C/c1cncc2ccccc12)CCl.
What is the InChIKey of 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline?
The InChIKey is OXSAISSVTWUIHP-POHAHGRESA-N. The full InChI is InChI=1S/C13H12ClN/c1-10(7-14)6-12-9-15-8-11-4-2-3-5-13(11)12/h2-6,8-9H,7H2,1H3/b10-6-.
What are the key properties of 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline?
4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline has a molecular weight of 217.70 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-3-chloro-2-methylprop-1-enyl]isoquinoline is sourced from PubChem (CID 104505376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).