6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate

C19H17Br2IN4O2 — CID 159544726

IUPAC6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
SMILESBrc1ccc2cn[nH]c2c1.CC(C)(C)OC(=O)n1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C12H12BrIN2O2.C7H5BrN2/c1-12(2,3)18-11(17)16-9-6-7(13)4-5-8(9)10(14)15-16;8-6-2-1-5-4-9-10-7(5)3-6/h4-6H,1-3H3;1-4H,(H,9,10)
InChIKeyMEQRTHZDKZBZSJ-UHFFFAOYSA-N
MW620.08 g/mol
LogP6.51
Rot. Bonds

About 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate

6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate (PubChem CID 159544726) has the molecular formula C19H17Br2IN4O2 and a molecular weight of 620.08 g/mol. Its IUPAC name is 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate.

Molecular Properties

Compound Name6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
PubChem CID159544726
Molecular FormulaC19H17Br2IN4O2
Molecular Weight620.08 g/mol
Exact Mass617.88
IUPAC Name6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
SMILESBrc1ccc2cn[nH]c2c1.CC(C)(C)OC(=O)n1nc(I)c2ccc(Br)cc21
InChIInChI=1S/C12H12BrIN2O2.C7H5BrN2/c1-12(2,3)18-11(17)16-9-6-7(13)4-5-8(9)10(14)15-16;8-6-2-1-5-4-9-10-7(5)3-6/h4-6H,1-3H3;1-4H,(H,9,10)
InChIKeyMEQRTHZDKZBZSJ-UHFFFAOYSA-N
XLogP6.51
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.08
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
tert-butyl 3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 168298378
ethyl N-[3-[[(6-bromo-1H-indazol-4-yl)amino]methyl]phenyl]carbamate
CID 155561903
tert-butyl 2-(6-bromo-1H-indazol-3-yl)indole-1-carboxylate
CID 21048673
Tert-butyl 6-bromoindazole-2-carboxylate
CID 57871085
5-(Boc-amino)-6-bromo-1H-indazole
CID 118182563
6-Bromo-3-tert-butylindazole-1-carboxylic acid;5-bromoindazole-1-carboxylic acid
CID 118437903
Tert-butyl 6-(methylidene-lambda3-bromanyl)indazole-1-carboxylate
CID 143241331
6-bromo-3-pyridin-4-yl-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate
CID 157285827
tert-butyl 3-iodoindazole-1-carboxylate;3-iodo-2H-indazole;methane
CID 157371394
6-bromo-1H-indazole;6-bromo-1-methylindazole;6-bromo-2-methylindazole;methane
CID 157405483
6-bromo-1H-indazol-3-amine;tert-butyl 3-acetamido-6-bromoindazole-1-carboxylate
CID 157607200

Frequently Asked Questions

What is the IUPAC name of 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
The IUPAC name of 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate (CID 159544726) is 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate.
What is the SMILES notation for 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
The canonical SMILES for 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate is Brc1ccc2cn[nH]c2c1.CC(C)(C)OC(=O)n1nc(I)c2ccc(Br)cc21.
What is the InChIKey of 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
The InChIKey is MEQRTHZDKZBZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2.C7H5BrN2/c1-12(2,3)18-11(17)16-9-6-7(13)4-5-8(9)10(14)15-16;8-6-2-1-5-4-9-10-7(5)3-6/h4-6H,1-3H3;1-4H,(H,9,10).
What are the key properties of 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate?
6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate has a molecular weight of 620.08 g/mol, XLogP of 6.51, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1H-indazole;tert-butyl 6-bromo-3-iodoindazole-1-carboxylate is sourced from PubChem (CID 159544726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).