methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C16H14ClNO4 — CID 3154605

IUPACmethyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2
InChIInChI=1S/C16H14ClNO4/c1-21-15(20)12-11-5-6-16(22-11)8-18(14(19)13(12)16)10-4-2-3-9(17)7-10/h2-7,11-13H,8H2,1H3
InChIKeyJMMVFEXMFJPKAO-UHFFFAOYSA-N
MW319.74 g/mol
LogP1.80
Rot. Bonds2

About methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 3154605) has the molecular formula C16H14ClNO4 and a molecular weight of 319.74 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID3154605
Molecular FormulaC16H14ClNO4
Molecular Weight319.74 g/mol
Exact Mass319.06
IUPAC Namemethyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCOC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2
InChIInChI=1S/C16H14ClNO4/c1-21-15(20)12-11-5-6-16(22-11)8-18(14(19)13(12)16)10-4-2-3-9(17)7-10/h2-7,11-13H,8H2,1H3
InChIKeyJMMVFEXMFJPKAO-UHFFFAOYSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.74
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 3154605) is methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is COC(=O)C1C2C=CC3(CN(c4cccc(Cl)c4)C(=O)C13)O2.
What is the InChIKey of methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is JMMVFEXMFJPKAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClNO4/c1-21-15(20)12-11-5-6-16(22-11)8-18(14(19)13(12)16)10-4-2-3-9(17)7-10/h2-7,11-13H,8H2,1H3.
What are the key properties of methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 319.74 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 3154605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).