3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one

C22H18Cl2N4O4 — CID 66846643

IUPAC3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Nc2ccccc2)nc1Cl.Cc1oc(=O)c(Nc2ccccc2)nc1Cl
InChIInChI=1S/2C11H9ClN2O2/c2*1-7-9(12)14-10(11(15)16-7)13-8-5-3-2-4-6-8/h2*2-6H,1H3,(H,13,14)
InChIKeyFQIZADCOQGYGPQ-UHFFFAOYSA-N
MW473.32 g/mol
LogP5.48
Rot. Bonds4

About 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one

3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one (PubChem CID 66846643) has the molecular formula C22H18Cl2N4O4 and a molecular weight of 473.32 g/mol. Its IUPAC name is 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one.

Molecular Properties

Compound Name3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one
PubChem CID66846643
Molecular FormulaC22H18Cl2N4O4
Molecular Weight473.32 g/mol
Exact Mass472.07
IUPAC Name3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one
SMILESCc1oc(=O)c(Nc2ccccc2)nc1Cl.Cc1oc(=O)c(Nc2ccccc2)nc1Cl
InChIInChI=1S/2C11H9ClN2O2/c2*1-7-9(12)14-10(11(15)16-7)13-8-5-3-2-4-6-8/h2*2-6H,1H3,(H,13,14)
InChIKeyFQIZADCOQGYGPQ-UHFFFAOYSA-N
XLogP5.48
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.32
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one?
The IUPAC name of 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one (CID 66846643) is 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one.
What is the SMILES notation for 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one?
The canonical SMILES for 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one is Cc1oc(=O)c(Nc2ccccc2)nc1Cl.Cc1oc(=O)c(Nc2ccccc2)nc1Cl.
What is the InChIKey of 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one?
The InChIKey is FQIZADCOQGYGPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H9ClN2O2/c2*1-7-9(12)14-10(11(15)16-7)13-8-5-3-2-4-6-8/h2*2-6H,1H3,(H,13,14).
What are the key properties of 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one?
3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one has a molecular weight of 473.32 g/mol, XLogP of 5.48, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-anilino-5-chloro-6-methyl-1,4-oxazin-2-one is sourced from PubChem (CID 66846643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).