6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

C12H15ClN2O2 — CID 116952795

IUPAC6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(CCCl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15ClN2O2/c1-14-9(4-5-13)8-2-3-11-10(6-8)15-12(16)7-17-11/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyGLHMQKNGVVRGTI-UHFFFAOYSA-N
MW254.72 g/mol
LogP1.91
Rot. Bonds4

About 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one

6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (PubChem CID 116952795) has the molecular formula C12H15ClN2O2 and a molecular weight of 254.72 g/mol. Its IUPAC name is 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
PubChem CID116952795
Molecular FormulaC12H15ClN2O2
Molecular Weight254.72 g/mol
Exact Mass254.08
IUPAC Name6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
SMILESCNC(CCCl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C12H15ClN2O2/c1-14-9(4-5-13)8-2-3-11-10(6-8)15-12(16)7-17-11/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16)
InChIKeyGLHMQKNGVVRGTI-UHFFFAOYSA-N
XLogP1.91
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.72
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[1-(methylamino)heptyl]-4H-1,4-benzoxazin-3-one
CID 114752368
6-[1-hydroxy-3-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 82496759
6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611
2-(methylamino)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetaldehyde
CID 116954205
6-[(1-aminocyclopropyl)-(methylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116961235
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[1-(dimethylamino)-2-sulfanylethyl]-4H-1,4-benzoxazin-3-one
CID 116908828
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[2,2,3,3,3-pentafluoro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43486562
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729

Frequently Asked Questions

What is the IUPAC name of 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one (CID 116952795) is 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is CNC(CCCl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is GLHMQKNGVVRGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O2/c1-14-9(4-5-13)8-2-3-11-10(6-8)15-12(16)7-17-11/h2-3,6,9,14H,4-5,7H2,1H3,(H,15,16).
What are the key properties of 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one?
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 254.72 g/mol, XLogP of 1.91, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 116952795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).