6-bromo-4,5-dichloro-1,3-dihydroinden-2-one

C9H5BrCl2O — CID 160852863

IUPAC6-bromo-4,5-dichloro-1,3-dihydroinden-2-one
SMILESO=C1Cc2cc(Br)c(Cl)c(Cl)c2C1
InChIInChI=1S/C9H5BrCl2O/c10-7-2-4-1-5(13)3-6(4)8(11)9(7)12/h2H,1,3H2
InChIKeyHESYSBZVWFQZJN-UHFFFAOYSA-N
MW279.95 g/mol
LogP3.42
Rot. Bonds

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

6-bromo-4,5-dichloro-1,3-dihydroinden-2-one (PubChem CID 160852863) has the molecular formula C9H5BrCl2O and a molecular weight of 279.95 g/mol. Its IUPAC name is 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one.

Molecular Properties

Compound Name6-bromo-4,5-dichloro-1,3-dihydroinden-2-one
PubChem CID160852863
Molecular FormulaC9H5BrCl2O
Molecular Weight279.95 g/mol
Exact Mass277.89
IUPAC Name6-bromo-4,5-dichloro-1,3-dihydroinden-2-one
SMILESO=C1Cc2cc(Br)c(Cl)c(Cl)c2C1
InChIInChI=1S/C9H5BrCl2O/c10-7-2-4-1-5(13)3-6(4)8(11)9(7)12/h2H,1,3H2
InChIKeyHESYSBZVWFQZJN-UHFFFAOYSA-N
XLogP3.42
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.95
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one?
The IUPAC name of 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one (CID 160852863) is 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one.
What is the SMILES notation for 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one?
The canonical SMILES for 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one is O=C1Cc2cc(Br)c(Cl)c(Cl)c2C1.
What is the InChIKey of 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one?
The InChIKey is HESYSBZVWFQZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrCl2O/c10-7-2-4-1-5(13)3-6(4)8(11)9(7)12/h2H,1,3H2.
What are the key properties of 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one?
6-bromo-4,5-dichloro-1,3-dihydroinden-2-one has a molecular weight of 279.95 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4,5-dichloro-1,3-dihydroinden-2-one is sourced from PubChem (CID 160852863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).