5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one

C11H10Br2N2O2 — CID 166630218

IUPAC5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one
SMILESO=C(C1CC1)n1ncc2c1CCC(Br)(Br)C2=O
InChIInChI=1S/C11H10Br2N2O2/c12-11(13)4-3-8-7(9(11)16)5-14-15(8)10(17)6-1-2-6/h5-6H,1-4H2
InChIKeyXWZVNQOIERPJBR-UHFFFAOYSA-N
MW362.02 g/mol
LogP2.55
Rot. Bonds1

About 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one

5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one (PubChem CID 166630218) has the molecular formula C11H10Br2N2O2 and a molecular weight of 362.02 g/mol. Its IUPAC name is 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one.

Molecular Properties

Compound Name5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one
PubChem CID166630218
Molecular FormulaC11H10Br2N2O2
Molecular Weight362.02 g/mol
Exact Mass359.91
IUPAC Name5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one
SMILESO=C(C1CC1)n1ncc2c1CCC(Br)(Br)C2=O
InChIInChI=1S/C11H10Br2N2O2/c12-11(13)4-3-8-7(9(11)16)5-14-15(8)10(17)6-1-2-6/h5-6H,1-4H2
InChIKeyXWZVNQOIERPJBR-UHFFFAOYSA-N
XLogP2.55
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.02
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(cyclopropanecarbonyl)-6,7-dihydro-5H-indazol-4-one
CID 166627176
5-bromo-1-(cyclopropanecarbonyl)-6,7-dihydro-5H-indazol-4-one
CID 166627203
tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate
CID 166629088
2-(cyclopropanecarbonyl)-6,7-dihydro-5H-indazol-4-one
CID 166632413
1-(cyclopropanecarbonyl)-6,7-dihydro-5H-indazol-4-one
CID 166632542
5,5-Dibromo-2-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one
CID 166634513
tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-2-carboxylate
CID 166631688
1-Ethoxycarbonyl-4-oxo-4,5,6,7-tetrahydroindazole
CID 129788094
1-ethyl-4,5,6,7-tetrahydro-1H-indazol-4-one
CID 19371776
1-Propyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 19371778
tert-butyl 4-oxo-4,5,6,7-tetrahydro-1H-indazole-1-carboxylate
CID 57671307
5-bromo-2-methyl-7-propyl-6,7-dihydro-5H-indazol-4-one
CID 89819521

Frequently Asked Questions

What is the IUPAC name of 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one?
The IUPAC name of 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one (CID 166630218) is 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one.
What is the SMILES notation for 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one?
The canonical SMILES for 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one is O=C(C1CC1)n1ncc2c1CCC(Br)(Br)C2=O.
What is the InChIKey of 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one?
The InChIKey is XWZVNQOIERPJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2N2O2/c12-11(13)4-3-8-7(9(11)16)5-14-15(8)10(17)6-1-2-6/h5-6H,1-4H2.
What are the key properties of 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one?
5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one has a molecular weight of 362.02 g/mol, XLogP of 2.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one is sourced from PubChem (CID 166630218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).