7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione

C12H6BrFN2O3 — CID 61354776

IUPAC7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cnoc2)c2c(Br)cc(F)cc21
InChIInChI=1S/C12H6BrFN2O3/c13-9-2-7(14)1-8-10(9)16(12(18)11(8)17)4-6-3-15-19-5-6/h1-3,5H,4H2
InChIKeyVBEJFCCJTJJBAN-UHFFFAOYSA-N
MW325.09 g/mol
LogP2.31
Rot. Bonds2

About 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione

7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione (PubChem CID 61354776) has the molecular formula C12H6BrFN2O3 and a molecular weight of 325.09 g/mol. Its IUPAC name is 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione.

Molecular Properties

Compound Name7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
PubChem CID61354776
Molecular FormulaC12H6BrFN2O3
Molecular Weight325.09 g/mol
Exact Mass323.95
IUPAC Name7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione
SMILESO=C1C(=O)N(Cc2cnoc2)c2c(Br)cc(F)cc21
InChIInChI=1S/C12H6BrFN2O3/c13-9-2-7(14)1-8-10(9)16(12(18)11(8)17)4-6-3-15-19-5-6/h1-3,5H,4H2
InChIKeyVBEJFCCJTJJBAN-UHFFFAOYSA-N
XLogP2.31
TPSA63.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.09
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
The IUPAC name of 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione (CID 61354776) is 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione.
What is the SMILES notation for 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
The canonical SMILES for 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione is O=C1C(=O)N(Cc2cnoc2)c2c(Br)cc(F)cc21.
What is the InChIKey of 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
The InChIKey is VBEJFCCJTJJBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6BrFN2O3/c13-9-2-7(14)1-8-10(9)16(12(18)11(8)17)4-6-3-15-19-5-6/h1-3,5H,4H2.
What are the key properties of 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione?
7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione has a molecular weight of 325.09 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-5-fluoro-1-(1,2-oxazol-4-ylmethyl)indole-2,3-dione is sourced from PubChem (CID 61354776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).