tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate

C12H15BrN2O3 — CID 166629088

IUPACtert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c1CCC(Br)C2=O
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(17)15-9-5-4-8(13)10(16)7(9)6-14-15/h6,8H,4-5H2,1-3H3
InChIKeyCUDVAMAKIOHISR-UHFFFAOYSA-N
MW315.17 g/mol
LogP2.56
Rot. Bonds

About tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate

tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate (PubChem CID 166629088) has the molecular formula C12H15BrN2O3 and a molecular weight of 315.17 g/mol. Its IUPAC name is tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate
PubChem CID166629088
Molecular FormulaC12H15BrN2O3
Molecular Weight315.17 g/mol
Exact Mass314.03
IUPAC Nametert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1ncc2c1CCC(Br)C2=O
InChIInChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(17)15-9-5-4-8(13)10(16)7(9)6-14-15/h6,8H,4-5H2,1-3H3
InChIKeyCUDVAMAKIOHISR-UHFFFAOYSA-N
XLogP2.56
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.17
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-1,5,6,7-tetrahydro-4H-indazol-4-one
CID 2765796
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
5,5-Dibromo-1-(cyclopropanecarbonyl)-6,7-dihydroindazol-4-one
CID 166630218
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
tert-butyl 4-oxo-6,7-dihydro-5H-indazole-2-carboxylate
CID 57671289
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
1-(4-oxo-6,7-dihydro-5H-indazol-1-yl)ethyl acetate
CID 174631058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate?
The IUPAC name of tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate (CID 166629088) is tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate?
The canonical SMILES for tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate is CC(C)(C)OC(=O)n1ncc2c1CCC(Br)C2=O.
What is the InChIKey of tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate?
The InChIKey is CUDVAMAKIOHISR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O3/c1-12(2,3)18-11(17)15-9-5-4-8(13)10(16)7(9)6-14-15/h6,8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate?
tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate has a molecular weight of 315.17 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-bromo-4-oxo-6,7-dihydro-5H-indazole-1-carboxylate is sourced from PubChem (CID 166629088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).