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

C12H15N3O4 — CID 115180556

IUPAC4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
SMILESNCc1ccc2c(c1)N(C(=O)C(O)CN)C(=O)CO2
InChIInChI=1S/C12H15N3O4/c13-4-7-1-2-10-8(3-7)15(11(17)6-19-10)12(18)9(16)5-14/h1-3,9,16H,4-6,13-14H2
InChIKeyWHGNESDUWRICGL-UHFFFAOYSA-N
MW265.27 g/mol
LogP-1.28
Rot. Bonds3

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

4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one (PubChem CID 115180556) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
PubChem CID115180556
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Name4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
SMILESNCc1ccc2c(c1)N(C(=O)C(O)CN)C(=O)CO2
InChIInChI=1S/C12H15N3O4/c13-4-7-1-2-10-8(3-7)15(11(17)6-19-10)12(18)9(16)5-14/h1-3,9,16H,4-6,13-14H2
InChIKeyWHGNESDUWRICGL-UHFFFAOYSA-N
XLogP-1.28
TPSA118.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 5-1.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
CID 115152696
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
6-amino-4-(2-amino-3-hydroxypropanoyl)-1,4-benzoxazin-3-one
CID 115179616
6-(2-aminoethyl)-3-oxo-1,4-benzoxazine-4-carbonyl cyanide
CID 115172522
4-(3-amino-2,2-dimethylpropyl)-6-(aminomethyl)-1,4-benzoxazin-3-one
CID 115200043
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82338806
6-(aminomethyl)-4-(3-amino-3-methylbutyl)-1,4-benzoxazin-3-one
CID 115200626
6-(aminomethyl)-4-(3-ethylhexyl)-1,4-benzoxazin-3-one
CID 82028368
6-amino-4-(2-hydroxyacetyl)-1,4-benzoxazin-3-one
CID 115139606
6-(aminomethyl)-4-(2-hydroxypropanoyl)-2-methyl-1,4-benzoxazin-3-one
CID 115140687
6-(aminomethyl)-4-[2-(ethylamino)ethyl]-1,4-benzoxazin-3-one
CID 115205853

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one (CID 115180556) is 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one is NCc1ccc2c(c1)N(C(=O)C(O)CN)C(=O)CO2.
What is the InChIKey of 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
The InChIKey is WHGNESDUWRICGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4/c13-4-7-1-2-10-8(3-7)15(11(17)6-19-10)12(18)9(16)5-14/h1-3,9,16H,4-6,13-14H2.
What are the key properties of 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one?
4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one has a molecular weight of 265.27 g/mol, XLogP of -1.28, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-hydroxypropanoyl)-6-(aminomethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115180556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).