methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

C13H12ClNO3 — CID 10683136

IUPACmethyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)C1OC(c2ccc(Cl)cc2)=NC12CC2
InChIInChI=1S/C13H12ClNO3/c1-17-12(16)10-13(6-7-13)15-11(18-10)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyQLICSZZPPVFRTO-UHFFFAOYSA-N
MW265.70 g/mol
LogP2.19
Rot. Bonds2

About methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate

methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (PubChem CID 10683136) has the molecular formula C13H12ClNO3 and a molecular weight of 265.70 g/mol. Its IUPAC name is methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.

Molecular Properties

Compound Namemethyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
PubChem CID10683136
Molecular FormulaC13H12ClNO3
Molecular Weight265.70 g/mol
Exact Mass265.05
IUPAC Namemethyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate
SMILESCOC(=O)C1OC(c2ccc(Cl)cc2)=NC12CC2
InChIInChI=1S/C13H12ClNO3/c1-17-12(16)10-13(6-7-13)15-11(18-10)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3
InChIKeyQLICSZZPPVFRTO-UHFFFAOYSA-N
XLogP2.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.70
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-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 methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The IUPAC name of methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate (CID 10683136) is methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate.
What is the SMILES notation for methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The canonical SMILES for methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is COC(=O)C1OC(c2ccc(Cl)cc2)=NC12CC2.
What is the InChIKey of methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
The InChIKey is QLICSZZPPVFRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO3/c1-17-12(16)10-13(6-7-13)15-11(18-10)8-2-4-9(14)5-3-8/h2-5,10H,6-7H2,1H3.
What are the key properties of methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate?
methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate has a molecular weight of 265.70 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-chlorophenyl)-6-oxa-4-azaspiro[2.4]hept-4-ene-7-carboxylate is sourced from PubChem (CID 10683136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).