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

C11H13ClN2O2 — CID 115214737

IUPAC6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CCCl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H13ClN2O2/c1-14(5-4-12)8-2-3-10-9(6-8)13-11(15)7-16-10/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyALURGWKIRBYPNR-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.69
Rot. Bonds3

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

6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one (PubChem CID 115214737) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
PubChem CID115214737
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one
SMILESCN(CCCl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C11H13ClN2O2/c1-14(5-4-12)8-2-3-10-9(6-8)13-11(15)7-16-10/h2-3,6H,4-5,7H2,1H3,(H,13,15)
InChIKeyALURGWKIRBYPNR-UHFFFAOYSA-N
XLogP1.69
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.69
H-Bond Donors ≤ 51
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-[4-hydroxybutyl(methyl)amino]-4H-1,4-benzoxazin-3-one
CID 115217508
6-[methyl-[4-(methylamino)butyl]amino]-4H-1,4-benzoxazin-3-one
CID 115201828
6-[2-(hydroxymethyl)butyl-methylamino]-4H-1,4-benzoxazin-3-one
CID 115250676
6-(chloromethyl)-4H-1,4-benzoxazin-3-one
CID 43121482
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
N,2-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 118138222
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
2-amino-3-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115179746
3-amino-2-hydroxy-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115180423
2-amino-N-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 115152304
6-[dimethylamino(hydroxy)methyl]-4H-1,4-benzoxazin-3-one
CID 116909589

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one (CID 115214737) is 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one is CN(CCCl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
The InChIKey is ALURGWKIRBYPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-14(5-4-12)8-2-3-10-9(6-8)13-11(15)7-16-10/h2-3,6H,4-5,7H2,1H3,(H,13,15).
What are the key properties of 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one?
6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one has a molecular weight of 240.69 g/mol, XLogP of 1.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-chloroethyl(methyl)amino]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 115214737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).