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

C12H15ClN2O2 — CID 115214739

IUPAC6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN(CCCl)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H15ClN2O2/c1-14(6-5-13)9-3-4-11-10(7-9)15(2)12(16)8-17-11/h3-4,7H,5-6,8H2,1-2H3
InChIKeyDPUWZPUWHYJMCN-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.72
Rot. Bonds3

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

6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 115214739) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
PubChem CID115214739
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
SMILESCN(CCCl)c1ccc2c(c1)N(C)C(=O)CO2
InChIInChI=1S/C12H15ClN2O2/c1-14(6-5-13)9-3-4-11-10(7-9)15(2)12(16)8-17-11/h3-4,7H,5-6,8H2,1-2H3
InChIKeyDPUWZPUWHYJMCN-UHFFFAOYSA-N
XLogP1.72
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

6-[3-aminopropyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 82499032
6-[azetidin-3-ylmethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one
CID 115207414
N-methyl-N-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)acetamide
CID 115191036
2-[methyl-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)amino]-2-oxoacetic acid
CID 115141247
5-methyl-7-[methyl-[2-(methylamino)ethyl]amino]-2,3-dihydro-1,5-benzoxazepin-4-one
CID 82501361
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115214737
6-iodo-4-methyl-1,4-benzoxazin-3-one
CID 15171871
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-propan-2-ylamino]propanoic acid
CID 82310015
3-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-prop-2-ynylamino]propanoic acid
CID 82310513
N-methyl-N-[2-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)ethyl]carbamoyl bromide
CID 115194115
6-hydroperoxy-4-methyl-1,4-benzoxazin-3-one
CID 118920596
6-[dimethylamino(sulfanyl)methyl]-4-methyl-1,4-benzoxazin-3-one
CID 116909435

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one (CID 115214739) is 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one is CN(CCCl)c1ccc2c(c1)N(C)C(=O)CO2.
What is the InChIKey of 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is DPUWZPUWHYJMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-14(6-5-13)9-3-4-11-10(7-9)15(2)12(16)8-17-11/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one?
6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 1.72, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloroethyl(methyl)amino]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 115214739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).