1-(azetidin-2-yl)isoquinoline

C12H12N2 — CID 55293778

IUPAC1-(azetidin-2-yl)isoquinoline
SMILESc1ccc2c(C3CCN3)nccc2c1
InChIInChI=1S/C12H12N2/c1-2-4-10-9(3-1)5-7-14-12(10)11-6-8-13-11/h1-5,7,11,13H,6,8H2
InChIKeyOXRICJUNQUMPMR-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.27
Rot. Bonds1

About 1-(azetidin-2-yl)isoquinoline

1-(azetidin-2-yl)isoquinoline (PubChem CID 55293778) has the molecular formula C12H12N2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 1-(azetidin-2-yl)isoquinoline.

Molecular Properties

Compound Name1-(azetidin-2-yl)isoquinoline
PubChem CID55293778
Molecular FormulaC12H12N2
Molecular Weight184.24 g/mol
Exact Mass184.10
IUPAC Name1-(azetidin-2-yl)isoquinoline
SMILESc1ccc2c(C3CCN3)nccc2c1
InChIInChI=1S/C12H12N2/c1-2-4-10-9(3-1)5-7-14-12(10)11-6-8-13-11/h1-5,7,11,13H,6,8H2
InChIKeyOXRICJUNQUMPMR-UHFFFAOYSA-N
XLogP2.27
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-2-yl)isoquinoline?
The IUPAC name of 1-(azetidin-2-yl)isoquinoline (CID 55293778) is 1-(azetidin-2-yl)isoquinoline.
What is the SMILES notation for 1-(azetidin-2-yl)isoquinoline?
The canonical SMILES for 1-(azetidin-2-yl)isoquinoline is c1ccc2c(C3CCN3)nccc2c1.
What is the InChIKey of 1-(azetidin-2-yl)isoquinoline?
The InChIKey is OXRICJUNQUMPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2/c1-2-4-10-9(3-1)5-7-14-12(10)11-6-8-13-11/h1-5,7,11,13H,6,8H2.
What are the key properties of 1-(azetidin-2-yl)isoquinoline?
1-(azetidin-2-yl)isoquinoline has a molecular weight of 184.24 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-2-yl)isoquinoline is sourced from PubChem (CID 55293778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).