7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one

C13H16N2O3 — CID 82338806

IUPAC7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(=O)C(C)N1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C13H16N2O3/c1-8(9(2)16)15-11-4-3-10(6-14)5-12(11)18-7-13(15)17/h3-5,8H,6-7,14H2,1-2H3
InChIKeyLOIIBWGIFUGVDL-UHFFFAOYSA-N
MW248.28 g/mol
LogP0.85
Rot. Bonds3

About 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one

7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 82338806) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
PubChem CID82338806
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
SMILESCC(=O)C(C)N1C(=O)COc2cc(CN)ccc21
InChIInChI=1S/C13H16N2O3/c1-8(9(2)16)15-11-4-3-10(6-14)5-12(11)18-7-13(15)17/h3-5,8H,6-7,14H2,1-2H3
InChIKeyLOIIBWGIFUGVDL-UHFFFAOYSA-N
XLogP0.85
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
propan-2-yl 2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetate
CID 82338770
6-(aminomethyl)-4-(1-aminopropan-2-yl)-1,4-benzoxazin-3-one
CID 117039962
2-[6-(2-aminoethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 117041985
4-methyl-7-(2-oxopropyl)-1,4-benzoxazin-3-one
CID 116994835
7-(aminomethyl)-4-prop-2-ynyl-1,4-benzoxazin-3-one
CID 82338823
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]acetonitrile
CID 82338795
5-amino-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one
CID 82346079
2-[7-(aminomethyl)-3-oxo-1,4-benzoxazin-4-yl]-N-butylacetamide
CID 82338764
6-(aminomethyl)-4-(3-oxobutyl)-1,4-benzoxazin-3-one
CID 115235686
7-[4-(aminomethyl)phenyl]-4-methyl-1,4-benzoxazin-3-one
CID 116994811
2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)-N-(2-aminoethyl)propanamide
CID 82032417

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one (CID 82338806) is 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one is CC(=O)C(C)N1C(=O)COc2cc(CN)ccc21.
What is the InChIKey of 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is LOIIBWGIFUGVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-8(9(2)16)15-11-4-3-10(6-14)5-12(11)18-7-13(15)17/h3-5,8H,6-7,14H2,1-2H3.
What are the key properties of 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one?
7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 248.28 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-4-(3-oxobutan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82338806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).