methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate

C13H12N2O4 — CID 117010510

IUPACmethyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C#N)OC2=O)cc1
InChIInChI=1S/C13H12N2O4/c1-18-12(16)9-2-4-10(5-3-9)15-7-6-11(8-14)19-13(15)17/h2-5,11H,6-7H2,1H3
InChIKeyCJYZZNIPCBQSPM-UHFFFAOYSA-N
MW260.25 g/mol
LogP1.71
Rot. Bonds2

About methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate

methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate (PubChem CID 117010510) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate
PubChem CID117010510
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Namemethyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate
SMILESCOC(=O)c1ccc(N2CCC(C#N)OC2=O)cc1
InChIInChI=1S/C13H12N2O4/c1-18-12(16)9-2-4-10(5-3-9)15-7-6-11(8-14)19-13(15)17/h2-5,11H,6-7H2,1H3
InChIKeyCJYZZNIPCBQSPM-UHFFFAOYSA-N
XLogP1.71
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010463
3-(4-bromo-3-methylphenyl)-2-oxo-1,3-oxazinane-6-carbonitrile
CID 117010516
methyl 4-(4-cyano-2-oxopyrrolidin-1-yl)benzoate
CID 82041731
methyl 4-(3-cyano-2-methylpyrrolidin-1-yl)benzoate
CID 117022475
methyl 4-(5-hydroxy-2-oxopiperidin-1-yl)benzoate
CID 117013948
methyl 4-(3-cyano-4-oxopyrrolidin-1-yl)benzoate;hydrate
CID 51062060
methyl 4-(3-acetyl-2-oxoimidazolidin-1-yl)benzoate
CID 71252328
methyl 4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83726248
methyl 4-[2-(aminomethyl)-5-oxomorpholin-4-yl]benzoate
CID 117008948
methyl 4-(2-cyano-3-formylazetidin-1-yl)benzoate
CID 162742083
methyl 4-[[4-(2-oxopyrrolidin-1-yl)phenyl]carbamoyl]benzoate
CID 8747295
methyl 4-[[(2S,3R)-1,2-dimethylpiperidin-3-yl]carbamoyl]benzoate
CID 97350843

Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate?
The IUPAC name of methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate (CID 117010510) is methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate.
What is the SMILES notation for methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate?
The canonical SMILES for methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate is COC(=O)c1ccc(N2CCC(C#N)OC2=O)cc1.
What is the InChIKey of methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate?
The InChIKey is CJYZZNIPCBQSPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-18-12(16)9-2-4-10(5-3-9)15-7-6-11(8-14)19-13(15)17/h2-5,11H,6-7H2,1H3.
What are the key properties of methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate?
methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate has a molecular weight of 260.25 g/mol, XLogP of 1.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(6-cyano-2-oxo-1,3-oxazinan-3-yl)benzoate is sourced from PubChem (CID 117010510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).