6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one

C11H15N3O2 — CID 116855498

IUPAC6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(N)CN)cc21
InChIInChI=1S/C11H15N3O2/c1-14-9-4-7(8(13)5-12)2-3-10(9)16-6-11(14)15/h2-4,8H,5-6,12-13H2,1H3
InChIKeyDRAGOTMHXTXHOW-UHFFFAOYSA-N
MW221.26 g/mol
LogP0.00
Rot. Bonds2

About 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one

6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116855498) has the molecular formula C11H15N3O2 and a molecular weight of 221.26 g/mol. Its IUPAC name is 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116855498
Molecular FormulaC11H15N3O2
Molecular Weight221.26 g/mol
Exact Mass221.12
IUPAC Name6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(N)CN)cc21
InChIInChI=1S/C11H15N3O2/c1-14-9-4-7(8(13)5-12)2-3-10(9)16-6-11(14)15/h2-4,8H,5-6,12-13H2,1H3
InChIKeyDRAGOTMHXTXHOW-UHFFFAOYSA-N
XLogP0.00
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-amino-2-(cyclopropylamino)ethyl]-4-methyl-1,4-benzoxazin-3-one
CID 116935208
6-(1,4-diamino-2-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116934050
6-[3-amino-1-(methylamino)butyl]-4-methyl-1,4-benzoxazin-3-one
CID 116948897
6-(1-amino-2-hydroxypropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116859583
methyl 2-amino-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 116856936
6-(2-amino-1-hydroxy-2-methylpropyl)-4-methyl-1,4-benzoxazin-3-one
CID 116836099
2-[amino-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]butanenitrile
CID 116946210
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435
7-(1-aminopropyl)-5-methyl-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82496313
ethyl 2-hydroxy-2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetate
CID 117416741
6-(2,3-diaminopropylamino)-4-methyl-1,4-benzoxazin-3-one
CID 115119417
2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)propanoic acid
CID 82496514

Frequently Asked Questions

What is the IUPAC name of 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one (CID 116855498) is 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(N)CN)cc21.
What is the InChIKey of 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is DRAGOTMHXTXHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O2/c1-14-9-4-7(8(13)5-12)2-3-10(9)16-6-11(14)15/h2-4,8H,5-6,12-13H2,1H3.
What are the key properties of 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one?
6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 221.26 g/mol, XLogP of 0.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1,2-diaminoethyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116855498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).