6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C12H16N2O3 — CID 116909591

IUPAC6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(O)N(C)C)cc2NC1=O
InChIInChI=1S/C12H16N2O3/c1-7-11(15)13-9-6-8(12(16)14(2)3)4-5-10(9)17-7/h4-7,12,16H,1-3H3,(H,13,15)
InChIKeyLISDXOAPFZTINR-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.96
Rot. Bonds2

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

6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 116909591) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID116909591
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(C(O)N(C)C)cc2NC1=O
InChIInChI=1S/C12H16N2O3/c1-7-11(15)13-9-6-8(12(16)14(2)3)4-5-10(9)17-7/h4-7,12,16H,1-3H3,(H,13,15)
InChIKeyLISDXOAPFZTINR-UHFFFAOYSA-N
XLogP0.96
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(1-hydroxypropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623043
6-[(1R)-1-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82758141
6-[1-(dimethylamino)-3-hydroxypropyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 116907684
3-methyl-2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)butanoic acid
CID 82485901
6-[2-(diethylamino)-1-hydroxyethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216201
6-[1-hydroxy-2-[2-hydroxyethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 82216203
3-(dimethylamino)-3-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)propanenitrile
CID 116909945
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
1-methyl-1-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 115168250
6-(1,2-diamino-2-methylpropyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116932657
6-(1-amino-3-oxobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 116940571
methyl-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)cyanamide
CID 117043226

Frequently Asked Questions

What is the IUPAC name of 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 116909591) is 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(C(O)N(C)C)cc2NC1=O.
What is the InChIKey of 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is LISDXOAPFZTINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-11(15)13-9-6-8(12(16)14(2)3)4-5-10(9)17-7/h4-7,12,16H,1-3H3,(H,13,15).
What are the key properties of 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 236.27 g/mol, XLogP of 0.96, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[dimethylamino(hydroxy)methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116909591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).