6,8-dichloro-4H-1,4-benzoxazin-3-one

C8H5Cl2NO2 — CID 50878739

IUPAC6,8-dichloro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C8H5Cl2NO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12)
InChIKeyNHULZNDEJMIUNY-UHFFFAOYSA-N
MW218.04 g/mol
LogP2.32
Rot. Bonds

About 6,8-dichloro-4H-1,4-benzoxazin-3-one

6,8-dichloro-4H-1,4-benzoxazin-3-one (PubChem CID 50878739) has the molecular formula C8H5Cl2NO2 and a molecular weight of 218.04 g/mol. Its IUPAC name is 6,8-dichloro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6,8-dichloro-4H-1,4-benzoxazin-3-one
PubChem CID50878739
Molecular FormulaC8H5Cl2NO2
Molecular Weight218.04 g/mol
Exact Mass216.97
IUPAC Name6,8-dichloro-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C8H5Cl2NO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12)
InChIKeyNHULZNDEJMIUNY-UHFFFAOYSA-N
XLogP2.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.04
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6,8-dichloro-4H-1,4-benzoxazin-3-one (CID 50878739) is 6,8-dichloro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6,8-dichloro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6,8-dichloro-4H-1,4-benzoxazin-3-one is O=C1COc2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of 6,8-dichloro-4H-1,4-benzoxazin-3-one?
The InChIKey is NHULZNDEJMIUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2NO2/c9-4-1-5(10)8-6(2-4)11-7(12)3-13-8/h1-2H,3H2,(H,11,12).
What are the key properties of 6,8-dichloro-4H-1,4-benzoxazin-3-one?
6,8-dichloro-4H-1,4-benzoxazin-3-one has a molecular weight of 218.04 g/mol, XLogP of 2.32, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 50878739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).