2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide

C13H16N2O4 — CID 82338293

IUPAC2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)C(C)Oc2ccc(CO)cc21
InChIInChI=1S/C13H16N2O4/c1-8-13(18)15(6-12(17)14-2)10-5-9(7-16)3-4-11(10)19-8/h3-5,8,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyDFINLSAQLFYZFF-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.04
Rot. Bonds3

About 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide

2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide (PubChem CID 82338293) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
PubChem CID82338293
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
SMILESCNC(=O)CN1C(=O)C(C)Oc2ccc(CO)cc21
InChIInChI=1S/C13H16N2O4/c1-8-13(18)15(6-12(17)14-2)10-5-9(7-16)3-4-11(10)19-8/h3-5,8,16H,6-7H2,1-2H3,(H,14,17)
InChIKeyDFINLSAQLFYZFF-UHFFFAOYSA-N
XLogP0.04
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
4-(2,3-dihydroxypropyl)-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338290
4-[3-(dimethylamino)propyl]-6-(hydroxymethyl)-2-methyl-1,4-benzoxazin-3-one
CID 82338297
2-[7-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 82338407
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 115234598
2-ethyl-6-(hydroxymethyl)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 82338367
ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
N-cyclopropyl-2-[(2R)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 95051566
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 28520009

Frequently Asked Questions

What is the IUPAC name of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide (CID 82338293) is 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide is CNC(=O)CN1C(=O)C(C)Oc2ccc(CO)cc21.
What is the InChIKey of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
The InChIKey is DFINLSAQLFYZFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-13(18)15(6-12(17)14-2)10-5-9(7-16)3-4-11(10)19-8/h3-5,8,16H,6-7H2,1-2H3,(H,14,17).
What are the key properties of 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide?
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide has a molecular weight of 264.28 g/mol, XLogP of 0.04, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide is sourced from PubChem (CID 82338293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).