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

C11H13ClN2O2 — CID 116915239

IUPAC6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)C(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H13ClN2O2/c1-14(2)11(12)7-3-4-9-8(5-7)13-10(15)6-16-9/h3-5,11H,6H2,1-2H3,(H,13,15)
InChIKeyCUBLLPDSNOTFAN-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.82
Rot. Bonds2

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

6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116915239) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
PubChem CID116915239
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
SMILESCN(C)C(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H13ClN2O2/c1-14(2)11(12)7-3-4-9-8(5-7)13-10(15)6-16-9/h3-5,11H,6H2,1-2H3,(H,13,15)
InChIKeyCUBLLPDSNOTFAN-UHFFFAOYSA-N
XLogP1.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.82
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-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[chloro-(4-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084415
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[chloro-(2-methylphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084623
6-[amino(bromo)methyl]-4H-1,4-benzoxazin-3-one
CID 116947633
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-[chloro-(3-fluorophenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084818
6-[chloro-(2-methoxyphenyl)methyl]-4H-1,4-benzoxazin-3-one
CID 61084622

Frequently Asked Questions

What is the IUPAC name of 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one (CID 116915239) is 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one is CN(C)C(Cl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CUBLLPDSNOTFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-14(2)11(12)7-3-4-9-8(5-7)13-10(15)6-16-9/h3-5,11H,6H2,1-2H3,(H,13,15).
What are the key properties of 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one?
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 240.69 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116915239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).