7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one

C9H11NO2 — CID 90920778

IUPAC7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1=CCC2NC(=O)COC2=C1
InChIInChI=1S/C9H11NO2/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2,4,7H,3,5H2,1H3,(H,10,11)
InChIKeyWYIICVIWVULYGH-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.74
Rot. Bonds

About 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one

7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 90920778) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID90920778
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1=CCC2NC(=O)COC2=C1
InChIInChI=1S/C9H11NO2/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2,4,7H,3,5H2,1H3,(H,10,11)
InChIKeyWYIICVIWVULYGH-UHFFFAOYSA-N
XLogP0.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one (CID 90920778) is 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one is CC1=CCC2NC(=O)COC2=C1.
What is the InChIKey of 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is WYIICVIWVULYGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-2-3-7-8(4-6)12-5-9(11)10-7/h2,4,7H,3,5H2,1H3,(H,10,11).
What are the key properties of 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one?
7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 165.19 g/mol, XLogP of 0.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 90920778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).