tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate

C12H13BrN2O3 — CID 76846196

IUPACtert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1[nH]c(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-9-6-7(13)4-5-8(9)10(16)14-15/h4-6H,1-3H3,(H,14,16)
InChIKeyPVKQVQPENMQLCU-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.88
Rot. Bonds

About tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate

tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate (PubChem CID 76846196) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
PubChem CID76846196
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Nametert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1[nH]c(=O)c2ccc(Br)cc21
InChIInChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-9-6-7(13)4-5-8(9)10(16)14-15/h4-6H,1-3H3,(H,14,16)
InChIKeyPVKQVQPENMQLCU-UHFFFAOYSA-N
XLogP2.88
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-3-oxo-2H-indazole-1-carboxylate
CID 59831723
tert-butyl 3-oxo-6-(3-oxobutylamino)-2H-indazole-1-carboxylate
CID 58936220
tert-butyl 6-bromo-3-methyl-2-oxobenzimidazole-1-carboxylate
CID 170994216
tert-butyl 3-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-bromoindazole-1-carboxylate
CID 58504780
tert-butyl 3-bromo-6-methylcarbazole-9-carboxylate
CID 21072274
tert-butyl 5-bromo-3-iodoindazole-1-carboxylate
CID 53439660
tert-butyl 6-bromo-3-(2-methoxy-2-oxoethyl)indole-1-carboxylate
CID 163231154
tert-butyl 5-bromoindole-1-carboxylate
CID 76974567
tert-butyl 6-bromo-2-trimethylstannylindole-1-carboxylate
CID 177456724
tert-butyl 6-bromo-3,4-dihydro-1H-cinnoline-2-carboxylate
CID 117275355
ditert-butyl 5-bromoindazole-1,3-dicarboxylate
CID 68993188
tert-butyl 4-(3-oxo-2H-indazol-1-yl)piperidine-1-carboxylate
CID 155248638

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate (CID 76846196) is tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate is CC(C)(C)OC(=O)n1[nH]c(=O)c2ccc(Br)cc21.
What is the InChIKey of tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
The InChIKey is PVKQVQPENMQLCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-12(2,3)18-11(17)15-9-6-7(13)4-5-8(9)10(16)14-15/h4-6H,1-3H3,(H,14,16).
What are the key properties of tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate?
tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate has a molecular weight of 313.15 g/mol, XLogP of 2.88, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3-oxo-2H-indazole-1-carboxylate is sourced from PubChem (CID 76846196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).