4,9-dibromobenzo[h]cinnoline

C12H6Br2N2 — CID 141348925

IUPAC4,9-dibromobenzo[h]cinnoline
SMILESBrc1ccc2ccc3c(Br)cnnc3c2c1
InChIInChI=1S/C12H6Br2N2/c13-8-3-1-7-2-4-9-11(14)6-15-16-12(9)10(7)5-8/h1-6H
InChIKeyWLGGNEJIUPIQTH-UHFFFAOYSA-N
MW338.00 g/mol
LogP4.31
Rot. Bonds

About 4,9-dibromobenzo[h]cinnoline

4,9-dibromobenzo[h]cinnoline (PubChem CID 141348925) has the molecular formula C12H6Br2N2 and a molecular weight of 338.00 g/mol. Its IUPAC name is 4,9-dibromobenzo[h]cinnoline.

Molecular Properties

Compound Name4,9-dibromobenzo[h]cinnoline
PubChem CID141348925
Molecular FormulaC12H6Br2N2
Molecular Weight338.00 g/mol
Exact Mass335.89
IUPAC Name4,9-dibromobenzo[h]cinnoline
SMILESBrc1ccc2ccc3c(Br)cnnc3c2c1
InChIInChI=1S/C12H6Br2N2/c13-8-3-1-7-2-4-9-11(14)6-15-16-12(9)10(7)5-8/h1-6H
InChIKeyWLGGNEJIUPIQTH-UHFFFAOYSA-N
XLogP4.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.00
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,9-dibromobenzo[h]cinnoline?
The IUPAC name of 4,9-dibromobenzo[h]cinnoline (CID 141348925) is 4,9-dibromobenzo[h]cinnoline.
What is the SMILES notation for 4,9-dibromobenzo[h]cinnoline?
The canonical SMILES for 4,9-dibromobenzo[h]cinnoline is Brc1ccc2ccc3c(Br)cnnc3c2c1.
What is the InChIKey of 4,9-dibromobenzo[h]cinnoline?
The InChIKey is WLGGNEJIUPIQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2N2/c13-8-3-1-7-2-4-9-11(14)6-15-16-12(9)10(7)5-8/h1-6H.
What are the key properties of 4,9-dibromobenzo[h]cinnoline?
4,9-dibromobenzo[h]cinnoline has a molecular weight of 338.00 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,9-dibromobenzo[h]cinnoline is sourced from PubChem (CID 141348925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).