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

C8H3ClINO3 — CID 178188832

IUPAC8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC(I)=CC2Cl)C(=O)O1
InChIInChI=1S/C8H3ClINO3/c9-5-2-3(10)1-4-6(5)11-8(13)14-7(4)12/h1-2,5H
InChIKeyUJJUOTAMRMJONG-UHFFFAOYSA-N
MW323.47 g/mol
LogP1.97
Rot. Bonds

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

8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione (PubChem CID 178188832) has the molecular formula C8H3ClINO3 and a molecular weight of 323.47 g/mol. Its IUPAC name is 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione.

Molecular Properties

Compound Name8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione
PubChem CID178188832
Molecular FormulaC8H3ClINO3
Molecular Weight323.47 g/mol
Exact Mass322.88
IUPAC Name8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione
SMILESO=C1N=C2C(=CC(I)=CC2Cl)C(=O)O1
InChIInChI=1S/C8H3ClINO3/c9-5-2-3(10)1-4-6(5)11-8(13)14-7(4)12/h1-2,5H
InChIKeyUJJUOTAMRMJONG-UHFFFAOYSA-N
XLogP1.97
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.47
LogP ≤ 51.97
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6,8-dichloro-8H-3,1-benzoxazine-2,4-dione
CID 71302882
6-bromo-8-chloro-8H-3,1-benzoxazine-2,4-dione
CID 74894606
8-chloro-8H-3,1-benzoxazine-2,4-dione
CID 77520206

Frequently Asked Questions

What is the IUPAC name of 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione?
The IUPAC name of 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione (CID 178188832) is 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione.
What is the SMILES notation for 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione?
The canonical SMILES for 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione is O=C1N=C2C(=CC(I)=CC2Cl)C(=O)O1.
What is the InChIKey of 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione?
The InChIKey is UJJUOTAMRMJONG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3ClINO3/c9-5-2-3(10)1-4-6(5)11-8(13)14-7(4)12/h1-2,5H.
What are the key properties of 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione?
8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione has a molecular weight of 323.47 g/mol, XLogP of 1.97, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-6-iodo-8H-3,1-benzoxazine-2,4-dione is sourced from PubChem (CID 178188832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).