3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

C12H10N2O4 — CID 117010301

IUPAC3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESN#Cc1ccc(N2CC(C(=O)O)COC2=O)cc1
InChIInChI=1S/C12H10N2O4/c13-5-8-1-3-10(4-2-8)14-6-9(11(15)16)7-18-12(14)17/h1-4,9H,6-7H2,(H,15,16)
InChIKeyPLXLQGUENNRGFD-UHFFFAOYSA-N
MW246.22 g/mol
LogP1.22
Rot. Bonds2

About 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid

3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (PubChem CID 117010301) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.

Molecular Properties

Compound Name3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
PubChem CID117010301
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
SMILESN#Cc1ccc(N2CC(C(=O)O)COC2=O)cc1
InChIInChI=1S/C12H10N2O4/c13-5-8-1-3-10(4-2-8)14-6-9(11(15)16)7-18-12(14)17/h1-4,9H,6-7H2,(H,15,16)
InChIKeyPLXLQGUENNRGFD-UHFFFAOYSA-N
XLogP1.22
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-methylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83850738
3-(4-bromophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010282
3-(4-methoxyphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010286
1-[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidine-5-carbonyl]piperidine-4-carboxylic acid
CID 57018188
3-(2,6-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010267
1-[[3-(4-cyanophenyl)-2-oxo-1,3-oxazolidin-5-yl]methyl]pyrrolidine-2-carboxylic acid
CID 19439069
3-(2,5-dimethylphenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 117010264
(3R)-1-(3-cyanophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 30121276
3-(4-fluorophenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
CID 117010575
3-methyl-2-oxo-1,3-oxazinane-5-carboxylic acid
CID 83845755
1-(5-cyano-2-hydroxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691672
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 170549447

Frequently Asked Questions

What is the IUPAC name of 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The IUPAC name of 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid (CID 117010301) is 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid.
What is the SMILES notation for 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The canonical SMILES for 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is N#Cc1ccc(N2CC(C(=O)O)COC2=O)cc1.
What is the InChIKey of 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
The InChIKey is PLXLQGUENNRGFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c13-5-8-1-3-10(4-2-8)14-6-9(11(15)16)7-18-12(14)17/h1-4,9H,6-7H2,(H,15,16).
What are the key properties of 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid?
3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyanophenyl)-2-oxo-1,3-oxazinane-5-carboxylic acid is sourced from PubChem (CID 117010301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).