tert-butyl 4-bromo-5-methylindazole-1-carboxylate

C13H15BrN2O2 — CID 53395475

IUPACtert-butyl 4-bromo-5-methylindazole-1-carboxylate
SMILESCc1ccc2c(cnn2C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C13H15BrN2O2/c1-8-5-6-10-9(11(8)14)7-15-16(10)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKeyGQRYROVGFBSASA-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.89
Rot. Bonds

About tert-butyl 4-bromo-5-methylindazole-1-carboxylate

tert-butyl 4-bromo-5-methylindazole-1-carboxylate (PubChem CID 53395475) has the molecular formula C13H15BrN2O2 and a molecular weight of 311.18 g/mol. Its IUPAC name is tert-butyl 4-bromo-5-methylindazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-5-methylindazole-1-carboxylate
PubChem CID53395475
Molecular FormulaC13H15BrN2O2
Molecular Weight311.18 g/mol
Exact Mass310.03
IUPAC Nametert-butyl 4-bromo-5-methylindazole-1-carboxylate
SMILESCc1ccc2c(cnn2C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C13H15BrN2O2/c1-8-5-6-10-9(11(8)14)7-15-16(10)12(17)18-13(2,3)4/h5-7H,1-4H3
InChIKeyGQRYROVGFBSASA-UHFFFAOYSA-N
XLogP3.89
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-Bromo-1-methyl-1H-indazole
CID 22558986
4-Bromo-2-methyl-2H-indazole
CID 22559031
Methyl indazole-1-carboxylate
CID 12285829
5-Bromo-1H-indazole, N1-BOC protected
CID 22832025
6-Bromo-1H-indazole, N1-BOC protected
CID 37819135
3-(Bromomethyl)-1H-indazole, N1-BOC protected
CID 10804951
4-Bromo-2-ethylindazole
CID 70693135
4-Bromo-1-ethylindazole
CID 70697240
4-Amino-1H-indazole, N1-BOC protected
CID 34176514
1-Acetyl-4-bromo-1H-indazole
CID 45480185
tert-Butyl 6-iodo-1H-indazole-1-carboxylate
CID 71463953
tert-Butyl 5-fluoro-1H-indazole-1-carboxylate
CID 58560627

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-5-methylindazole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-5-methylindazole-1-carboxylate (CID 53395475) is tert-butyl 4-bromo-5-methylindazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-5-methylindazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-5-methylindazole-1-carboxylate is Cc1ccc2c(cnn2C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of tert-butyl 4-bromo-5-methylindazole-1-carboxylate?
The InChIKey is GQRYROVGFBSASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O2/c1-8-5-6-10-9(11(8)14)7-15-16(10)12(17)18-13(2,3)4/h5-7H,1-4H3.
What are the key properties of tert-butyl 4-bromo-5-methylindazole-1-carboxylate?
tert-butyl 4-bromo-5-methylindazole-1-carboxylate has a molecular weight of 311.18 g/mol, XLogP of 3.89, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-5-methylindazole-1-carboxylate is sourced from PubChem (CID 53395475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).