3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile

C12H11ClN2O2 — CID 117010581

IUPAC3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
SMILESCc1cc(Cl)ccc1N1CC(C#N)COC1=O
InChIInChI=1S/C12H11ClN2O2/c1-8-4-10(13)2-3-11(8)15-6-9(5-14)7-17-12(15)16/h2-4,9H,6-7H2,1H3
InChIKeyPDDYHMYUVIWIMS-UHFFFAOYSA-N
MW250.69 g/mol
LogP2.74
Rot. Bonds1

About 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile

3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile (PubChem CID 117010581) has the molecular formula C12H11ClN2O2 and a molecular weight of 250.69 g/mol. Its IUPAC name is 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile.

Molecular Properties

Compound Name3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
PubChem CID117010581
Molecular FormulaC12H11ClN2O2
Molecular Weight250.69 g/mol
Exact Mass250.05
IUPAC Name3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
SMILESCc1cc(Cl)ccc1N1CC(C#N)COC1=O
InChIInChI=1S/C12H11ClN2O2/c1-8-4-10(13)2-3-11(8)15-6-9(5-14)7-17-12(15)16/h2-4,9H,6-7H2,1H3
InChIKeyPDDYHMYUVIWIMS-UHFFFAOYSA-N
XLogP2.74
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.69
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-6-propan-2-ylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
CID 117010571
1-(4-chloro-2-methylphenyl)-5,5-dimethylpyrrolidine-3-carbonitrile
CID 117018322
3-(4-fluorophenyl)-2-oxo-1,3-oxazinane-5-carbonitrile
CID 117010575
2-oxo-3-(2-propan-2-yloxyphenyl)-1,3-oxazinane-5-carbonitrile
CID 117010595
3-methyl-2-oxo-1,3-oxazinane-5-carbonitrile
CID 117010522
1-(4-chloro-2-methylphenyl)imidazolidine-2,4-dione
CID 15382317
1-(4-chloro-2-methylphenyl)-5-oxopyrrolidine-3-sulfonyl chloride
CID 168711676
4-(4-chloro-2-methylphenyl)-2,3-dihydro-1,4-benzoxazine
CID 117007473
1-(4-chloro-2-methylphenyl)pyrrolidine-2,5-dione
CID 82080534
1-(4-chloro-2-methylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxamide
CID 113187770
(1R,2R,6R,7R)-4-(4-chloro-2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98416342
1-(5-chloro-2-methylphenyl)aziridine-2-carbonitrile
CID 117009821

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile?
The IUPAC name of 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile (CID 117010581) is 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile.
What is the SMILES notation for 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile?
The canonical SMILES for 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile is Cc1cc(Cl)ccc1N1CC(C#N)COC1=O.
What is the InChIKey of 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile?
The InChIKey is PDDYHMYUVIWIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN2O2/c1-8-4-10(13)2-3-11(8)15-6-9(5-14)7-17-12(15)16/h2-4,9H,6-7H2,1H3.
What are the key properties of 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile?
3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile has a molecular weight of 250.69 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-methylphenyl)-2-oxo-1,3-oxazinane-5-carbonitrile is sourced from PubChem (CID 117010581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).