oxetan-3-yl 1-chloroisoquinoline-3-carboxylate

C13H10ClNO3 — CID 102608480

IUPACoxetan-3-yl 1-chloroisoquinoline-3-carboxylate
SMILESO=C(OC1COC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C13H10ClNO3/c14-12-10-4-2-1-3-8(10)5-11(15-12)13(16)18-9-6-17-7-9/h1-5,9H,6-7H2
InChIKeyUUACFPRVVCSQDO-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.44
Rot. Bonds2

About oxetan-3-yl 1-chloroisoquinoline-3-carboxylate

oxetan-3-yl 1-chloroisoquinoline-3-carboxylate (PubChem CID 102608480) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is oxetan-3-yl 1-chloroisoquinoline-3-carboxylate.

Molecular Properties

Compound Nameoxetan-3-yl 1-chloroisoquinoline-3-carboxylate
PubChem CID102608480
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Nameoxetan-3-yl 1-chloroisoquinoline-3-carboxylate
SMILESO=C(OC1COC1)c1cc2ccccc2c(Cl)n1
InChIInChI=1S/C13H10ClNO3/c14-12-10-4-2-1-3-8(10)5-11(15-12)13(16)18-9-6-17-7-9/h1-5,9H,6-7H2
InChIKeyUUACFPRVVCSQDO-UHFFFAOYSA-N
XLogP2.44
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze oxetan-3-yl 1-chloroisoquinoline-3-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of oxetan-3-yl 1-chloroisoquinoline-3-carboxylate?
The IUPAC name of oxetan-3-yl 1-chloroisoquinoline-3-carboxylate (CID 102608480) is oxetan-3-yl 1-chloroisoquinoline-3-carboxylate.
What is the SMILES notation for oxetan-3-yl 1-chloroisoquinoline-3-carboxylate?
The canonical SMILES for oxetan-3-yl 1-chloroisoquinoline-3-carboxylate is O=C(OC1COC1)c1cc2ccccc2c(Cl)n1.
What is the InChIKey of oxetan-3-yl 1-chloroisoquinoline-3-carboxylate?
The InChIKey is UUACFPRVVCSQDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/c14-12-10-4-2-1-3-8(10)5-11(15-12)13(16)18-9-6-17-7-9/h1-5,9H,6-7H2.
What are the key properties of oxetan-3-yl 1-chloroisoquinoline-3-carboxylate?
oxetan-3-yl 1-chloroisoquinoline-3-carboxylate has a molecular weight of 263.68 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxetan-3-yl 1-chloroisoquinoline-3-carboxylate is sourced from PubChem (CID 102608480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).