4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

C7H7BrN2O — CID 118992785

IUPAC4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1Br)CCC2
InChIInChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(4)9-10-7(6)11/h1-3H2,(H,10,11)
InChIKeyRIAWNBUYYDFDIV-UHFFFAOYSA-N
MW215.05 g/mol
LogP1.02
Rot. Bonds

About 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one

4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (PubChem CID 118992785) has the molecular formula C7H7BrN2O and a molecular weight of 215.05 g/mol. Its IUPAC name is 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
PubChem CID118992785
Molecular FormulaC7H7BrN2O
Molecular Weight215.05 g/mol
Exact Mass213.97
IUPAC Name4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one
SMILESO=c1[nH]nc2c(c1Br)CCC2
InChIInChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(4)9-10-7(6)11/h1-3H2,(H,10,11)
InChIKeyRIAWNBUYYDFDIV-UHFFFAOYSA-N
XLogP1.02
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The IUPAC name of 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one (CID 118992785) is 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The canonical SMILES for 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is O=c1[nH]nc2c(c1Br)CCC2.
What is the InChIKey of 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
The InChIKey is RIAWNBUYYDFDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O/c8-6-4-2-1-3-5(4)9-10-7(6)11/h1-3H2,(H,10,11).
What are the key properties of 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one?
4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one has a molecular weight of 215.05 g/mol, XLogP of 1.02, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 118992785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).