6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one

C13H16ClNO2 — CID 61085016

IUPAC6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CC(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H16ClNO2/c1-8(2)5-10(14)9-3-4-12-11(6-9)15-13(16)7-17-12/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,16)
InChIKeyDPJDEABZBHSHQT-UHFFFAOYSA-N
MW253.73 g/mol
LogP3.34
Rot. Bonds3

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

6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one (PubChem CID 61085016) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
PubChem CID61085016
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one
SMILESCC(C)CC(Cl)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C13H16ClNO2/c1-8(2)5-10(14)9-3-4-12-11(6-9)15-13(16)7-17-12/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,16)
InChIKeyDPJDEABZBHSHQT-UHFFFAOYSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1-chloro-2-methylbutyl)-4H-1,4-benzoxazin-3-one
CID 61085852
6-(1-chlorooctyl)-4H-1,4-benzoxazin-3-one
CID 63436729
6-[chloro(dimethylamino)methyl]-4H-1,4-benzoxazin-3-one
CID 116915239
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
6-[1-chloro-2-(2-methylphenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086253
6-[1-chloro-2-(3-fluorophenyl)ethyl]-4H-1,4-benzoxazin-3-one
CID 61086056
6-(1-bromo-2-methylpropyl)-4H-1,4-benzoxazin-3-one
CID 61097770
6-[2-methyl-1-(propylamino)propyl]-4H-1,4-benzoxazin-3-one
CID 43497613
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[1-chloro-3-(oxolan-2-yl)propyl]-4H-1,4-benzoxazin-3-one
CID 65158057
6-[3-methyl-1-(propylamino)pentyl]-4H-1,4-benzoxazin-3-one
CID 114874374
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905

Frequently Asked Questions

What is the IUPAC name of 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one (CID 61085016) is 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one is CC(C)CC(Cl)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is DPJDEABZBHSHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO2/c1-8(2)5-10(14)9-3-4-12-11(6-9)15-13(16)7-17-12/h3-4,6,8,10H,5,7H2,1-2H3,(H,15,16).
What are the key properties of 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one?
6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 253.73 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-chloro-3-methylbutyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 61085016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).