4-(3-chlorocyclopenten-1-yl)isoquinoline

C14H12ClN — CID 65176269

IUPAC4-(3-chlorocyclopenten-1-yl)isoquinoline
SMILESClC1C=C(c2cncc3ccccc23)CC1
InChIInChI=1S/C14H12ClN/c15-12-6-5-10(7-12)14-9-16-8-11-3-1-2-4-13(11)14/h1-4,7-9,12H,5-6H2
InChIKeyOLSNWLFIDPUYQM-UHFFFAOYSA-N
MW229.71 g/mol
LogP4.02
Rot. Bonds1

About 4-(3-chlorocyclopenten-1-yl)isoquinoline

4-(3-chlorocyclopenten-1-yl)isoquinoline (PubChem CID 65176269) has the molecular formula C14H12ClN and a molecular weight of 229.71 g/mol. Its IUPAC name is 4-(3-chlorocyclopenten-1-yl)isoquinoline.

Molecular Properties

Compound Name4-(3-chlorocyclopenten-1-yl)isoquinoline
PubChem CID65176269
Molecular FormulaC14H12ClN
Molecular Weight229.71 g/mol
Exact Mass229.07
IUPAC Name4-(3-chlorocyclopenten-1-yl)isoquinoline
SMILESClC1C=C(c2cncc3ccccc23)CC1
InChIInChI=1S/C14H12ClN/c15-12-6-5-10(7-12)14-9-16-8-11-3-1-2-4-13(11)14/h1-4,7-9,12H,5-6H2
InChIKeyOLSNWLFIDPUYQM-UHFFFAOYSA-N
XLogP4.02
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorocyclopenten-1-yl)isoquinoline?
The IUPAC name of 4-(3-chlorocyclopenten-1-yl)isoquinoline (CID 65176269) is 4-(3-chlorocyclopenten-1-yl)isoquinoline.
What is the SMILES notation for 4-(3-chlorocyclopenten-1-yl)isoquinoline?
The canonical SMILES for 4-(3-chlorocyclopenten-1-yl)isoquinoline is ClC1C=C(c2cncc3ccccc23)CC1.
What is the InChIKey of 4-(3-chlorocyclopenten-1-yl)isoquinoline?
The InChIKey is OLSNWLFIDPUYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN/c15-12-6-5-10(7-12)14-9-16-8-11-3-1-2-4-13(11)14/h1-4,7-9,12H,5-6H2.
What are the key properties of 4-(3-chlorocyclopenten-1-yl)isoquinoline?
4-(3-chlorocyclopenten-1-yl)isoquinoline has a molecular weight of 229.71 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorocyclopenten-1-yl)isoquinoline is sourced from PubChem (CID 65176269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).