6,8-dichloro-6H-3,1-benzoxazine-2,4-dione

C8H3Cl2NO3 — CID 91668451

IUPAC6,8-dichloro-6H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(Cl)=CC(Cl)C=C2C(=O)O1
InChIInChI=1S/C8H3Cl2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-3H
InChIKeySSQWOIUKRPLCCS-UHFFFAOYSA-N
MW232.02 g/mol
LogP1.77
Rot. Bonds

About 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione

6,8-dichloro-6H-3,1-benzoxazine-2,4-dione (PubChem CID 91668451) has the molecular formula C8H3Cl2NO3 and a molecular weight of 232.02 g/mol. Its IUPAC name is 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6,8-dichloro-6H-3,1-benzoxazine-2,4-dione
PubChem CID91668451
Molecular FormulaC8H3Cl2NO3
Molecular Weight232.02 g/mol
Exact Mass230.95
IUPAC Name6,8-dichloro-6H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(Cl)=CC(Cl)C=C2C(=O)O1
InChIInChI=1S/C8H3Cl2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-3H
InChIKeySSQWOIUKRPLCCS-UHFFFAOYSA-N
XLogP1.77
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.02
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6,8-dichloro-8H-3,1-benzoxazine-2,4-dione
CID 71302882
6-chloro-6H-3,1-benzoxazine-2,4-dione
CID 71303737
8-chloro-8H-3,1-benzoxazine-2,4-dione
CID 77520206

Frequently Asked Questions

What is the IUPAC name of 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione (CID 91668451) is 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione is O=C1N=C2C(Cl)=CC(Cl)C=C2C(=O)O1.
What is the InChIKey of 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione?
The InChIKey is SSQWOIUKRPLCCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3Cl2NO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-3H.
What are the key properties of 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione?
6,8-dichloro-6H-3,1-benzoxazine-2,4-dione has a molecular weight of 232.02 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dichloro-6H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 91668451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).