6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one

C12H14N2O4 — CID 116826781

IUPAC6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCNCC(O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-13-5-9(15)12(17)7-2-3-10-8(4-7)14-11(16)6-18-10/h2-4,9,13,15H,5-6H2,1H3,(H,14,16)
InChIKeyKKPGAECWFZQOBH-UHFFFAOYSA-N
MW250.25 g/mol
LogP-0.22
Rot. Bonds4

About 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one

6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116826781) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
PubChem CID116826781
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one
SMILESCNCC(O)C(=O)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O4/c1-13-5-9(15)12(17)7-2-3-10-8(4-7)14-11(16)6-18-10/h2-4,9,13,15H,5-6H2,1H3,(H,14,16)
InChIKeyKKPGAECWFZQOBH-UHFFFAOYSA-N
XLogP-0.22
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 5-0.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(methylamino)-3-oxo-3-(3-oxo-4H-1,4-benzoxazin-6-yl)propanoic acid
CID 116924212
6-(2,2-dichloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116827168
6-(2-cyclopropylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 83154072
6-[2-(hydroxymethyl)butanoyl]-4H-1,4-benzoxazin-3-one
CID 116923075
6-(2-bromo-2-chloroacetyl)-4H-1,4-benzoxazin-3-one
CID 116863892
6-(2-methylsulfonylpropanoyl)-4H-1,4-benzoxazin-3-one
CID 104518030
2-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)butanenitrile
CID 116923719
4-methyl-3-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)pentanoic acid
CID 70059918
N-(3-amino-2-methylpropyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide;hydrochloride
CID 119998216
methyl 4-oxo-4-(3-oxo-4H-1,4-benzoxazin-6-yl)butanoate
CID 15035901
N-(4-acetamidophenyl)-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023831
6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-4H-1,4-benzoxazin-3-one
CID 45286055

Frequently Asked Questions

What is the IUPAC name of 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one (CID 116826781) is 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one is CNCC(O)C(=O)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is KKPGAECWFZQOBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-13-5-9(15)12(17)7-2-3-10-8(4-7)14-11(16)6-18-10/h2-4,9,13,15H,5-6H2,1H3,(H,14,16).
What are the key properties of 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one?
6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 250.25 g/mol, XLogP of -0.22, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-hydroxy-3-(methylamino)propanoyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116826781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).