methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C13H16N2O4 — CID 82338889

IUPACmethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C13H16N2O4/c1-8-13(17)15(7-12(16)18-2)10-5-9(6-14)3-4-11(10)19-8/h3-5,8H,6-7,14H2,1-2H3
InChIKeyKPNOYUQXFKFUTP-UHFFFAOYSA-N
MW264.28 g/mol
LogP0.43
Rot. Bonds3

About methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate

methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 82338889) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID82338889
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namemethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESCOC(=O)CN1C(=O)C(C)Oc2ccc(CN)cc21
InChIInChI=1S/C13H16N2O4/c1-8-13(17)15(7-12(16)18-2)10-5-9(6-14)3-4-11(10)19-8/h3-5,8H,6-7,14H2,1-2H3
InChIKeyKPNOYUQXFKFUTP-UHFFFAOYSA-N
XLogP0.43
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338897
6-(aminomethyl)-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82063129
6-(aminomethyl)-2-methyl-4-(2-methylpropyl)-1,4-benzoxazin-3-one
CID 82338912
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338257
ethyl 2-[(2S)-2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 7242054
2-[6-(hydroxymethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]-N-methylacetamide
CID 82338293
4-(aminomethyl)-2-methyl-6-(methylaminomethyl)-1,4-benzoxazin-3-one
CID 115225913
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
CID 115140687
ethyl 3-[7-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]propanoate
CID 82338707
6-(aminomethyl)-4-(1-hydroxy-2-methylpropan-2-yl)-2-methyl-1,4-benzoxazin-3-one
CID 115133395
N-(2-aminoethyl)-2-(2,6-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 82032385
2-methyl-6-(methylamino)-4-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 115234598

Frequently Asked Questions

What is the IUPAC name of methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 82338889) is methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate is COC(=O)CN1C(=O)C(C)Oc2ccc(CN)cc21.
What is the InChIKey of methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is KPNOYUQXFKFUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-8-13(17)15(7-12(16)18-2)10-5-9(6-14)3-4-11(10)19-8/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 264.28 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[6-(aminomethyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 82338889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).