6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione

C8H3BrClNO3 — CID 74894606

IUPAC6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC(Br)=CC2Cl)C(=O)O1
InChIInChI=1S/C8H3BrClNO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2,5H
InChIKeyYEJWFVJPOWKZMQ-UHFFFAOYSA-N
MW276.47 g/mol
LogP1.93
Rot. Bonds

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

6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione (PubChem CID 74894606) has the molecular formula C8H3BrClNO3 and a molecular weight of 276.47 g/mol. Its IUPAC name is 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione
PubChem CID74894606
Molecular FormulaC8H3BrClNO3
Molecular Weight276.47 g/mol
Exact Mass274.90
IUPAC Name6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC(Br)=CC2Cl)C(=O)O1
InChIInChI=1S/C8H3BrClNO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2,5H
InChIKeyYEJWFVJPOWKZMQ-UHFFFAOYSA-N
XLogP1.93
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 51.93
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
8-bromo-8H-3,1-benzoxazine-2,4-dione
CID 71304072
8-chloro-8H-3,1-benzoxazine-2,4-dione
CID 77520206
6,8-dibromo-8H-3,1-benzoxazine-2,4-dione
CID 85444618
8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione
CID 178188832

Frequently Asked Questions

What is the IUPAC name of 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione (CID 74894606) is 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione is O=C1N=C2C(=CC(Br)=CC2Cl)C(=O)O1.
What is the InChIKey of 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione?
The InChIKey is YEJWFVJPOWKZMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrClNO3/c9-3-1-4-6(5(10)2-3)11-8(13)14-7(4)12/h1-2,5H.
What are the key properties of 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione?
6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione has a molecular weight of 276.47 g/mol, XLogP of 1.93, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 74894606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).