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

C11H13N3O4 — CID 115179616

IUPAC6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(C(=O)C(N)CO)C(=O)CO2
InChIInChI=1S/C11H13N3O4/c12-6-1-2-9-8(3-6)14(10(16)5-18-9)11(17)7(13)4-15/h1-3,7,15H,4-5,12-13H2
InChIKeyJJGNFDYPLUPVCW-UHFFFAOYSA-N
MW251.24 g/mol
LogP-1.16
Rot. Bonds2

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

6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one (PubChem CID 115179616) has the molecular formula C11H13N3O4 and a molecular weight of 251.24 g/mol. Its IUPAC name is 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
PubChem CID115179616
Molecular FormulaC11H13N3O4
Molecular Weight251.24 g/mol
Exact Mass251.09
IUPAC Name6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
SMILESNc1ccc2c(c1)N(C(=O)C(N)CO)C(=O)CO2
InChIInChI=1S/C11H13N3O4/c12-6-1-2-9-8(3-6)14(10(16)5-18-9)11(17)7(13)4-15/h1-3,7,15H,4-5,12-13H2
InChIKeyJJGNFDYPLUPVCW-UHFFFAOYSA-N
XLogP-1.16
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 5-1.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
5-amino-1-(2-amino-3-hydroxypropanoyl)-3H-indol-2-one
CID 115179585
6-amino-4-(2-hydroxy-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115178563
2-amino-4-(6-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 115241032
6-amino-4-[2-methyl-2-(methylamino)propanoyl]-1,4-benzoxazin-3-one
CID 115165589
6-amino-4-(6-hydroxyhexyl)-1,4-benzoxazin-3-one
CID 107703729
5-(6-amino-3-oxo-1,4-benzoxazin-4-yl)pentanenitrile
CID 54965942
6-amino-4-(pyrrolidine-2-carbonyl)-1,4-benzoxazin-3-one
CID 115159175
4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115180556
6-amino-4-(2,2-difluoroethyl)-1,4-benzoxazin-3-one
CID 60922931
6-amino-4-(3-hydroxy-2,2-dimethylpropyl)-1,4-benzoxazin-3-one
CID 115135141
6-amino-4-(hydrazinylmethyl)-1,4-benzoxazin-3-one
CID 115260484

Frequently Asked Questions

What is the IUPAC name of 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one (CID 115179616) is 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one is Nc1ccc2c(c1)N(C(=O)C(N)CO)C(=O)CO2.
What is the InChIKey of 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one?
The InChIKey is JJGNFDYPLUPVCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4/c12-6-1-2-9-8(3-6)14(10(16)5-18-9)11(17)7(13)4-15/h1-3,7,15H,4-5,12-13H2.
What are the key properties of 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one?
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one has a molecular weight of 251.24 g/mol, XLogP of -1.16, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115179616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).