4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one

C12H13NO3 — CID 116994835

IUPAC4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCC(=O)Cc1ccc2c(c1)OCC(=O)N2C
InChIInChI=1S/C12H13NO3/c1-8(14)5-9-3-4-10-11(6-9)16-7-12(15)13(10)2/h3-4,6H,5,7H2,1-2H3
InChIKeyHCMRDHAPDYXZHT-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.17
Rot. Bonds2

About 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one

4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one (PubChem CID 116994835) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
PubChem CID116994835
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
SMILESCC(=O)Cc1ccc2c(c1)OCC(=O)N2C
InChIInChI=1S/C12H13NO3/c1-8(14)5-9-3-4-10-11(6-9)16-7-12(15)13(10)2/h3-4,6H,5,7H2,1-2H3
InChIKeyHCMRDHAPDYXZHT-UHFFFAOYSA-N
XLogP1.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

7-[4-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
CID 116994811
7-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338494
4-methyl-6-[(2-oxopropylamino)methyl]-1,4-benzoxazin-3-one
CID 115234746
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
CID 59264598
4-methyl-6-[(3-oxobutylamino)methyl]-1,4-benzoxazin-3-one
CID 115235687
4-methyl-6-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 110770394
N-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]-2-oxopropanamide
CID 115175658
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-(2-methylpropyl)acetamide
CID 110770379
7-[(4-fluorophenyl)methylamino]-4-methyl-1,4-benzoxazin-3-one
CID 24886668
N-(diaminomethylidene)-4-methyl-3-oxo-1,4-benzoxazine-7-carboxamide
CID 10610532
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(4-methyl-3-oxo-1,4-benzoxazin-7-yl)urea
CID 125439982
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110770402

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one (CID 116994835) is 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one is CC(=O)Cc1ccc2c(c1)OCC(=O)N2C.
What is the InChIKey of 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one?
The InChIKey is HCMRDHAPDYXZHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(14)5-9-3-4-10-11(6-9)16-7-12(15)13(10)2/h3-4,6H,5,7H2,1-2H3.
What are the key properties of 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one?
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one has a molecular weight of 219.24 g/mol, XLogP of 1.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 116994835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).