4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one

C9H4Br2Cl2O — CID 23347078

IUPAC4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one
SMILESO=C1Cc2c(Br)c(Cl)c(Cl)c(Br)c2C1
InChIInChI=1S/C9H4Br2Cl2O/c10-6-4-1-3(14)2-5(4)7(11)9(13)8(6)12/h1-2H2
InChIKeyWUVGAJNECJWYOO-UHFFFAOYSA-N
MW358.84 g/mol
LogP4.19
Rot. Bonds

About 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one

4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one (PubChem CID 23347078) has the molecular formula C9H4Br2Cl2O and a molecular weight of 358.84 g/mol. Its IUPAC name is 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one.

Molecular Properties

Compound Name4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one
PubChem CID23347078
Molecular FormulaC9H4Br2Cl2O
Molecular Weight358.84 g/mol
Exact Mass355.80
IUPAC Name4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one
SMILESO=C1Cc2c(Br)c(Cl)c(Cl)c(Br)c2C1
InChIInChI=1S/C9H4Br2Cl2O/c10-6-4-1-3(14)2-5(4)7(11)9(13)8(6)12/h1-2H2
InChIKeyWUVGAJNECJWYOO-UHFFFAOYSA-N
XLogP4.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.84
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

6-Bromo-4,5-dichloro-1,3-dihydroinden-2-one
CID 160852863

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one?
The IUPAC name of 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one (CID 23347078) is 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one.
What is the SMILES notation for 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one?
The canonical SMILES for 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one is O=C1Cc2c(Br)c(Cl)c(Cl)c(Br)c2C1.
What is the InChIKey of 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one?
The InChIKey is WUVGAJNECJWYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2Cl2O/c10-6-4-1-3(14)2-5(4)7(11)9(13)8(6)12/h1-2H2.
What are the key properties of 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one?
4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one has a molecular weight of 358.84 g/mol, XLogP of 4.19, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-dichloro-1,3-dihydroinden-2-one is sourced from PubChem (CID 23347078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).