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

C13H17N3O3 — CID 115152696

IUPAC6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
SMILESCC(C)(N)C(=O)N1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C13H17N3O3/c1-13(2,15)12(18)16-9-5-8(6-14)3-4-10(9)19-7-11(16)17/h3-5H,6-7,14-15H2,1-2H3
InChIKeyDVRDSVGEYRJCII-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.13
Rot. Bonds2

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

6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one (PubChem CID 115152696) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
PubChem CID115152696
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one
SMILESCC(C)(N)C(=O)N1C(=O)COc2ccc(CN)cc21
InChIInChI=1S/C13H17N3O3/c1-13(2,15)12(18)16-9-5-8(6-14)3-4-10(9)19-7-11(16)17/h3-5H,6-7,14-15H2,1-2H3
InChIKeyDVRDSVGEYRJCII-UHFFFAOYSA-N
XLogP0.13
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one (CID 115152696) is 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one is CC(C)(N)C(=O)N1C(=O)COc2ccc(CN)cc21.
What is the InChIKey of 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one?
The InChIKey is DVRDSVGEYRJCII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-13(2,15)12(18)16-9-5-8(6-14)3-4-10(9)19-7-11(16)17/h3-5H,6-7,14-15H2,1-2H3.
What are the key properties of 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one?
6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one has a molecular weight of 263.30 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(aminomethyl)-4-(2-amino-2-methylpropanoyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 115152696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).