2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one

C12H13NO3 — CID 82472319

IUPAC2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C3CO3)cc2N(C)C1=O
InChIInChI=1S/C12H13NO3/c1-7-12(14)13(2)9-5-8(11-6-15-11)3-4-10(9)16-7/h3-5,7,11H,6H2,1-2H3
InChIKeyDUPSJUWBTQJWCV-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.50
Rot. Bonds1

About 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one

2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82472319) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one
PubChem CID82472319
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C3CO3)cc2N(C)C1=O
InChIInChI=1S/C12H13NO3/c1-7-12(14)13(2)9-5-8(11-6-15-11)3-4-10(9)16-7/h3-5,7,11H,6H2,1-2H3
InChIKeyDUPSJUWBTQJWCV-UHFFFAOYSA-N
XLogP1.50
TPSA42.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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CID 4524694
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CID 3237584
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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one (CID 82472319) is 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one is CC1Oc2ccc(C3CO3)cc2N(C)C1=O.
What is the InChIKey of 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is DUPSJUWBTQJWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-7-12(14)13(2)9-5-8(11-6-15-11)3-4-10(9)16-7/h3-5,7,11H,6H2,1-2H3.
What are the key properties of 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one?
2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-(oxiran-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82472319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).