6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one

C12H15ClN2O2 — CID 115263215

IUPAC6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN(C)CCl)cc2NC1=O
InChIInChI=1S/C12H15ClN2O2/c1-8-12(16)14-10-5-9(6-15(2)7-13)3-4-11(10)17-8/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyGEXFUGYZMWTWMW-UHFFFAOYSA-N
MW254.72 g/mol
LogP2.03
Rot. Bonds3

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

6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (PubChem CID 115263215) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
PubChem CID115263215
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
SMILESCC1Oc2ccc(CN(C)CCl)cc2NC1=O
InChIInChI=1S/C12H15ClN2O2/c1-8-12(16)14-10-5-9(6-15(2)7-13)3-4-11(10)17-8/h3-5,8H,6-7H2,1-2H3,(H,14,16)
InChIKeyGEXFUGYZMWTWMW-UHFFFAOYSA-N
XLogP2.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

6-[[(4-chlorophenyl)methyl-methylamino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 66716755
6-[[aminomethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115225912
6-(2-chloroethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82255541
N-methyl-N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl bromide
CID 115193782
methyl-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamic acid
CID 115171007
N-[(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)methyl]carbamoyl chloride
CID 115194667
6-(2-aminoethyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 22623121
2-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)acetonitrile
CID 82469609
2-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]acetic acid
CID 96672277
6-[2-[hydrazinylmethyl(methyl)amino]ethyl]-2-methyl-4H-1,4-benzoxazin-3-one
CID 115261310
2-methyl-6-[[methyl(pyridin-2-yl)amino]methyl]-4H-1,4-benzoxazin-3-one
CID 66716709
6-(3-aminobutyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 82475931

Frequently Asked Questions

What is the IUPAC name of 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one (CID 115263215) is 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is CC1Oc2ccc(CN(C)CCl)cc2NC1=O.
What is the InChIKey of 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
The InChIKey is GEXFUGYZMWTWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-8-12(16)14-10-5-9(6-15(2)7-13)3-4-11(10)17-8/h3-5,8H,6-7H2,1-2H3,(H,14,16).
What are the key properties of 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one?
6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[chloromethyl(methyl)amino]methyl]-2-methyl-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115263215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).