6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one

C13H16N2O2 — CID 103075841

IUPAC6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)CNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H16N2O2/c1-9(2)6-14-7-10-3-4-12-11(5-10)15-13(16)8-17-12/h3-5,14H,1,6-8H2,2H3,(H,15,16)
InChIKeyDHAOJRGYAVXKQB-UHFFFAOYSA-N
MW232.28 g/mol
LogP1.68
Rot. Bonds4

About 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one

6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075841) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075841
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESC=C(C)CNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H16N2O2/c1-9(2)6-14-7-10-3-4-12-11(5-10)15-13(16)8-17-12/h3-5,14H,1,6-8H2,2H3,(H,15,16)
InChIKeyDHAOJRGYAVXKQB-UHFFFAOYSA-N
XLogP1.68
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075246
6-[(3,3-dimethylbutylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075822
6-[(3-methylsulfanylpropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075592
2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethylurea
CID 103075743
6-[[(2-methyl-2-methylsulfanylpropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075782
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
N-ethyl-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]propanamide
CID 103075759
2,2-dimethyl-N-[(3-oxo-4H-1,4-benzoxazin-6-yl)methyl]propanamide
CID 110738388
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
6-[[2-(3-methylbutoxy)ethylamino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075532

Frequently Asked Questions

What is the IUPAC name of 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075841) is 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one is C=C(C)CNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is DHAOJRGYAVXKQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9(2)6-14-7-10-3-4-12-11(5-10)15-13(16)8-17-12/h3-5,14H,1,6-8H2,2H3,(H,15,16).
What are the key properties of 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 232.28 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).