6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one

C13H16N2O4 — CID 115140687

IUPAC6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC(O)C(=O)N1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C13H16N2O4/c1-7(16)12(17)15-10-5-9(6-14)3-4-11(10)19-8(2)13(15)18/h3-5,7-8,16H,6,14H2,1-2H3
InChIKeyCUONYOPUBKLTGM-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.17
Rot. Bonds2

About 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one

6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one (PubChem CID 115140687) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
PubChem CID115140687
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Name6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
SMILESCC(O)C(=O)N1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C13H16N2O4/c1-7(16)12(17)15-10-5-9(6-14)3-4-11(10)19-8(2)13(15)18/h3-5,7-8,16H,6,14H2,1-2H3
InChIKeyCUONYOPUBKLTGM-UHFFFAOYSA-N
XLogP0.17
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
4-(2-aminopropanoyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115152308
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338889
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 115133395
ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
4-acetyl-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115191171
N,2-dimethyl-6-(methylaminomethyl)-3-oxo-1,4-benzoxazine-4-carboxamide
CID 115169260
4-(2-aminoacetyl)-2-methyl-6-(methylamino)-1,4-benzoxazin-3-one
CID 115151571
2,4-dimethyl-6-[(propan-2-ylamino)methyl]-1,4-benzoxazin-3-one
CID 82480298
1-[6-(aminomethyl)-2-methyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 82096690
4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115180556

Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one (CID 115140687) is 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one is CC(O)C(=O)N1C(=O)C(C)Oc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one?
The InChIKey is CUONYOPUBKLTGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-7(16)12(17)15-10-5-9(6-14)3-4-11(10)19-8(2)13(15)18/h3-5,7-8,16H,6,14H2,1-2H3.
What are the key properties of 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one has a molecular weight of 264.28 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115140687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).