ethane;4-methyl-1,4-benzoxazin-3-one

C13H21NO2 — CID 91027337

IUPACethane;4-methyl-1,4-benzoxazin-3-one
SMILESCC.CC.CN1C(=O)COc2ccccc21
InChIInChI=1S/C9H9NO2.2C2H6/c1-10-7-4-2-3-5-8(7)12-6-9(10)11;2*1-2/h2-5H,6H2,1H3;2*1-2H3
InChIKeyTXRCRTOHWZTSRB-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.09
Rot. Bonds

About ethane;4-methyl-1,4-benzoxazin-3-one

ethane;4-methyl-1,4-benzoxazin-3-one (PubChem CID 91027337) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethane;4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Nameethane;4-methyl-1,4-benzoxazin-3-one
PubChem CID91027337
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethane;4-methyl-1,4-benzoxazin-3-one
SMILESCC.CC.CN1C(=O)COc2ccccc21
InChIInChI=1S/C9H9NO2.2C2H6/c1-10-7-4-2-3-5-8(7)12-6-9(10)11;2*1-2/h2-5H,6H2,1H3;2*1-2H3
InChIKeyTXRCRTOHWZTSRB-UHFFFAOYSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-6-(4-methyl-3-oxo-1,4-benzoxazin-2-yl)-1,4-benzoxazin-3-one
CID 54017441
4-propanoyl-1,4-benzoxazin-3-one
CID 18325679
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
5-methyl-4H-1,5-benzoxazepin-3-one
CID 83668267
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-methyl-7-(3-methylphenyl)-1,4-benzoxazin-3-one
CID 117001136
2-methyl-2-(3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 114992061
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
8-fluoro-4-methyl-1,4-benzoxazin-3-one
CID 66697398
7-(benzylamino)-4-methyl-1,4-benzoxazin-3-one
CID 82212148

Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of ethane;4-methyl-1,4-benzoxazin-3-one (CID 91027337) is ethane;4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for ethane;4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for ethane;4-methyl-1,4-benzoxazin-3-one is CC.CC.CN1C(=O)COc2ccccc21.
What is the InChIKey of ethane;4-methyl-1,4-benzoxazin-3-one?
The InChIKey is TXRCRTOHWZTSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO2.2C2H6/c1-10-7-4-2-3-5-8(7)12-6-9(10)11;2*1-2/h2-5H,6H2,1H3;2*1-2H3.
What are the key properties of ethane;4-methyl-1,4-benzoxazin-3-one?
ethane;4-methyl-1,4-benzoxazin-3-one has a molecular weight of 223.32 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 91027337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).