6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

C9H11NO2 — CID 89029380

IUPAC6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1=CC2NC(=O)COC2C=C1
InChIInChI=1S/C9H11NO2/c1-6-2-3-8-7(4-6)10-9(11)5-12-8/h2-4,7-8H,5H2,1H3,(H,10,11)
InChIKeyMIVCFNJRPZOITB-UHFFFAOYSA-N
MW165.19 g/mol
LogP0.39
Rot. Bonds

About 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 89029380) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID89029380
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1=CC2NC(=O)COC2C=C1
InChIInChI=1S/C9H11NO2/c1-6-2-3-8-7(4-6)10-9(11)5-12-8/h2-4,7-8H,5H2,1H3,(H,10,11)
InChIKeyMIVCFNJRPZOITB-UHFFFAOYSA-N
XLogP0.39
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 ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2,2-Difluoro-4-(3-methoxypropyl)-6-methyl-4a,8a-dihydro-1,4-benzoxazin-3-one
CID 163417473
4,6-Diethyl-7-fluoro-4a,8a-dihydro-1,4-benzoxazin-3-one
CID 173354265
7-Chloro-6-fluoro-4a,8a-dihydro-2H-benzo[b][1,4]oxazin-3(4H)-one
CID 154728374
6-hydroxy-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 57575909
4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 59841461
7-iodo-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 68116349
4-propyl-5,6a-dihydro-4aH-chromeno[4,3-b][1,4]oxazin-3-one
CID 70046311
(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
CID 89245768
ethyl 2-(3-oxo-4a,8a-dihydro-4H-1,4-benzoxazin-7-yl)propanoate
CID 90281868
(4aR,8aS)-4a,5,6,8a-tetrahydro-4H-1,4-benzoxazin-3-one
CID 90690909
7-methyl-4a,5-dihydro-4H-1,4-benzoxazin-3-one
CID 90920778
5-(cyclohexa-1,5-dien-1-ylmethoxy)-2-methyl-2,3-dihydro-1H-pyridin-6-one
CID 123673182

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (CID 89029380) is 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is CC1=CC2NC(=O)COC2C=C1.
What is the InChIKey of 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is MIVCFNJRPZOITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-2-3-8-7(4-6)10-9(11)5-12-8/h2-4,7-8H,5H2,1H3,(H,10,11).
What are the key properties of 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 165.19 g/mol, XLogP of 0.39, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 89029380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).