methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate

C12H12N2O4 — CID 504596

IUPACmethyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate
SMILESCOC(=O)C(C)c1ccc2c(=O)oc(N)nc2c1
InChIInChI=1S/C12H12N2O4/c1-6(10(15)17-2)7-3-4-8-9(5-7)14-12(13)18-11(8)16/h3-6H,1-2H3,(H2,13,14)
InChIKeyKSDROMITWZBWFP-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.05
Rot. Bonds2

About methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate

methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate (PubChem CID 504596) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate
PubChem CID504596
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Namemethyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate
SMILESCOC(=O)C(C)c1ccc2c(=O)oc(N)nc2c1
InChIInChI=1S/C12H12N2O4/c1-6(10(15)17-2)7-3-4-8-9(5-7)14-12(13)18-11(8)16/h3-6H,1-2H3,(H2,13,14)
InChIKeyKSDROMITWZBWFP-UHFFFAOYSA-N
XLogP1.05
TPSA95.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate?
The IUPAC name of methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate (CID 504596) is methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate.
What is the SMILES notation for methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate?
The canonical SMILES for methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate is COC(=O)C(C)c1ccc2c(=O)oc(N)nc2c1.
What is the InChIKey of methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate?
The InChIKey is KSDROMITWZBWFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c1-6(10(15)17-2)7-3-4-8-9(5-7)14-12(13)18-11(8)16/h3-6H,1-2H3,(H2,13,14).
What are the key properties of methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate?
methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate has a molecular weight of 248.24 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-amino-4-oxo-3,1-benzoxazin-7-yl)propanoate is sourced from PubChem (CID 504596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).