6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one

C16H22ClNO2 — CID 63436729

IUPAC6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
SMILESCCCCCCCC(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-5-6-7-13(17)12-8-9-15-14(10-12)18-16(19)11-20-15/h8-10,13H,2-7,11H2,1H3,(H,18,19)
InChIKeyHXVGBURMRNIBAN-UHFFFAOYSA-N
MW295.81 g/mol
LogP4.66
Rot. Bonds7

About 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one

6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one (PubChem CID 63436729) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
PubChem CID63436729
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
SMILESCCCCCCCC(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C16H22ClNO2/c1-2-3-4-5-6-7-13(17)12-8-9-15-14(10-12)18-16(19)11-20-15/h8-10,13H,2-7,11H2,1H3,(H,18,19)
InChIKeyHXVGBURMRNIBAN-UHFFFAOYSA-N
XLogP4.66
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085016
6-(octan-2-ylamino)-4H-1,4-benzoxazin-3-one
CID 43129967
6-[1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 43497611
6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086253
6-(hexan-3-ylamino)-4H-1,4-benzoxazin-3-one
CID 103930958
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[3-chloro-1-(methylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 116952795

Frequently Asked Questions

What is the IUPAC name of 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one (CID 63436729) is 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one is CCCCCCCC(Cl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is HXVGBURMRNIBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-2-3-4-5-6-7-13(17)12-8-9-15-14(10-12)18-16(19)11-20-15/h8-10,13H,2-7,11H2,1H3,(H,18,19).
What are the key properties of 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one?
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 295.81 g/mol, XLogP of 4.66, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 63436729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).