6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione

C16H7Br2ClO3 — CID 5018451

IUPAC6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2c(=O)c(Br)cc(Br)cc12
InChIInChI=1S/C16H7Br2ClO3/c17-9-5-11-13(20)7-14(8-1-3-10(19)4-2-8)22-16(11)15(21)12(18)6-9/h1-7H
InChIKeyRKWDELBOAQSMAV-UHFFFAOYSA-N
MW442.49 g/mol
LogP5.00
Rot. Bonds1

About 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione

6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione (PubChem CID 5018451) has the molecular formula C16H7Br2ClO3 and a molecular weight of 442.49 g/mol. Its IUPAC name is 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione.

Molecular Properties

Compound Name6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione
PubChem CID5018451
Molecular FormulaC16H7Br2ClO3
Molecular Weight442.49 g/mol
Exact Mass439.85
IUPAC Name6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione
SMILESO=c1cc(-c2ccc(Cl)cc2)oc2c(=O)c(Br)cc(Br)cc12
InChIInChI=1S/C16H7Br2ClO3/c17-9-5-11-13(20)7-14(8-1-3-10(19)4-2-8)22-16(11)15(21)12(18)6-9/h1-7H
InChIKeyRKWDELBOAQSMAV-UHFFFAOYSA-N
XLogP5.00
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.49
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione?
The IUPAC name of 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione (CID 5018451) is 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione.
What is the SMILES notation for 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione?
The canonical SMILES for 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione is O=c1cc(-c2ccc(Cl)cc2)oc2c(=O)c(Br)cc(Br)cc12.
What is the InChIKey of 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione?
The InChIKey is RKWDELBOAQSMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H7Br2ClO3/c17-9-5-11-13(20)7-14(8-1-3-10(19)4-2-8)22-16(11)15(21)12(18)6-9/h1-7H.
What are the key properties of 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione?
6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione has a molecular weight of 442.49 g/mol, XLogP of 5.00, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-dibromo-2-(4-chlorophenyl)cyclohepta[b]pyran-4,9-dione is sourced from PubChem (CID 5018451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).