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

C8H4ClNO3 — CID 12788942

IUPAC6-chloro-4H-1,4-benzoxazine-2,3-dione
SMILESO=c1[nH]c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)10-7(11)8(12)13-6/h1-3H,(H,10,11)
InChIKeyHDZOJOPVDZEEMG-UHFFFAOYSA-N
MW197.58 g/mol
LogP1.13
Rot. Bonds

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

6-chloro-4H-1,4-benzoxazine-2,3-dione (PubChem CID 12788942) has the molecular formula C8H4ClNO3 and a molecular weight of 197.58 g/mol. Its IUPAC name is 6-chloro-4H-1,4-benzoxazine-2,3-dione.

Molecular Properties

Compound Name6-chloro-4H-1,4-benzoxazine-2,3-dione
PubChem CID12788942
Molecular FormulaC8H4ClNO3
Molecular Weight197.58 g/mol
Exact Mass196.99
IUPAC Name6-chloro-4H-1,4-benzoxazine-2,3-dione
SMILESO=c1[nH]c2cc(Cl)ccc2oc1=O
InChIInChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)10-7(11)8(12)13-6/h1-3H,(H,10,11)
InChIKeyHDZOJOPVDZEEMG-UHFFFAOYSA-N
XLogP1.13
TPSA63.07 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.58
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_C(1)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4H-1,4-benzoxazine-2,3-dione?
The IUPAC name of 6-chloro-4H-1,4-benzoxazine-2,3-dione (CID 12788942) is 6-chloro-4H-1,4-benzoxazine-2,3-dione.
What is the SMILES notation for 6-chloro-4H-1,4-benzoxazine-2,3-dione?
The canonical SMILES for 6-chloro-4H-1,4-benzoxazine-2,3-dione is O=c1[nH]c2cc(Cl)ccc2oc1=O.
What is the InChIKey of 6-chloro-4H-1,4-benzoxazine-2,3-dione?
The InChIKey is HDZOJOPVDZEEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4ClNO3/c9-4-1-2-6-5(3-4)10-7(11)8(12)13-6/h1-3H,(H,10,11).
What are the key properties of 6-chloro-4H-1,4-benzoxazine-2,3-dione?
6-chloro-4H-1,4-benzoxazine-2,3-dione has a molecular weight of 197.58 g/mol, XLogP of 1.13, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4H-1,4-benzoxazine-2,3-dione is sourced from PubChem (CID 12788942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).