2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one

C10H9NO3 — CID 140970602

IUPAC2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one
SMILESCC1OC2=CC=CC(=C=O)C2NC1=O
InChIInChI=1S/C10H9NO3/c1-6-10(13)11-9-7(5-12)3-2-4-8(9)14-6/h2-4,6,9H,1H3,(H,11,13)
InChIKeyNYQFFIAOVYAEKX-UHFFFAOYSA-N
MW191.19 g/mol
LogP0.10
Rot. Bonds

About 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one

2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one (PubChem CID 140970602) has the molecular formula C10H9NO3 and a molecular weight of 191.19 g/mol. Its IUPAC name is 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one
PubChem CID140970602
Molecular FormulaC10H9NO3
Molecular Weight191.19 g/mol
Exact Mass191.06
IUPAC Name2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one
SMILESCC1OC2=CC=CC(=C=O)C2NC1=O
InChIInChI=1S/C10H9NO3/c1-6-10(13)11-9-7(5-12)3-2-4-8(9)14-6/h2-4,6,9H,1H3,(H,11,13)
InChIKeyNYQFFIAOVYAEKX-UHFFFAOYSA-N
XLogP0.10
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one?
The IUPAC name of 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one (CID 140970602) is 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one?
The canonical SMILES for 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one is CC1OC2=CC=CC(=C=O)C2NC1=O.
What is the InChIKey of 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one?
The InChIKey is NYQFFIAOVYAEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3/c1-6-10(13)11-9-7(5-12)3-2-4-8(9)14-6/h2-4,6,9H,1H3,(H,11,13).
What are the key properties of 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one?
2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one has a molecular weight of 191.19 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-(oxomethylidene)-4,4a-dihydro-1,4-benzoxazin-3-one is sourced from PubChem (CID 140970602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).