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

C12H14N2O2 — CID 103075246

IUPAC6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESC=CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O2/c1-2-5-13-7-9-3-4-11-10(6-9)14-12(15)8-16-11/h2-4,6,13H,1,5,7-8H2,(H,14,15)
InChIKeyQOAUWTMATJVSSG-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.29
Rot. Bonds4

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

6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 103075246) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID103075246
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESC=CCNCc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H14N2O2/c1-2-5-13-7-9-3-4-11-10(6-9)14-12(15)8-16-11/h2-4,6,13H,1,5,7-8H2,(H,14,15)
InChIKeyQOAUWTMATJVSSG-UHFFFAOYSA-N
XLogP1.29
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-methylprop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075841
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 91313215
6-[(2-phenylethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 103075286
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-[(2,2,3,3-tetrafluoropropylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 106289450
6-[[(1-methylcyclopropyl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 103075790
N-methyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]ethanesulfonamide
CID 106333609
N-ethyl-2-[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]acetamide
CID 103075401
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482

Frequently Asked Questions

What is the IUPAC name of 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 103075246) is 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one is C=CCNCc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is QOAUWTMATJVSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-2-5-13-7-9-3-4-11-10(6-9)14-12(15)8-16-11/h2-4,6,13H,1,5,7-8H2,(H,14,15).
What are the key properties of 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 218.26 g/mol, XLogP of 1.29, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(prop-2-enylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 103075246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).