1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione

C12H11NO4 — CID 86604806

IUPAC1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione
SMILESCC1(Cn2c(=O)oc(=O)c3ccccc32)CO1
InChIInChI=1S/C12H11NO4/c1-12(7-16-12)6-13-9-5-3-2-4-8(9)10(14)17-11(13)15/h2-5H,6-7H2,1H3
InChIKeyZZUQGJAMHQWHNP-UHFFFAOYSA-N
MW233.22 g/mol
LogP0.74
Rot. Bonds2

About 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione

1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione (PubChem CID 86604806) has the molecular formula C12H11NO4 and a molecular weight of 233.22 g/mol. Its IUPAC name is 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione
PubChem CID86604806
Molecular FormulaC12H11NO4
Molecular Weight233.22 g/mol
Exact Mass233.07
IUPAC Name1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione
SMILESCC1(Cn2c(=O)oc(=O)c3ccccc32)CO1
InChIInChI=1S/C12H11NO4/c1-12(7-16-12)6-13-9-5-3-2-4-8(9)10(14)17-11(13)15/h2-5H,6-7H2,1H3
InChIKeyZZUQGJAMHQWHNP-UHFFFAOYSA-N
XLogP0.74
TPSA64.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione?
The IUPAC name of 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione (CID 86604806) is 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione is CC1(Cn2c(=O)oc(=O)c3ccccc32)CO1.
What is the InChIKey of 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione?
The InChIKey is ZZUQGJAMHQWHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO4/c1-12(7-16-12)6-13-9-5-3-2-4-8(9)10(14)17-11(13)15/h2-5H,6-7H2,1H3.
What are the key properties of 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione?
1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione has a molecular weight of 233.22 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methyloxiran-2-yl)methyl]-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 86604806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).