methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate

C12H13BrN2O2 — CID 167501578

IUPACmethyl 4-bromo-2-propan-2-ylindazole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2cn(C(C)C)nc12
InChIInChI=1S/C12H13BrN2O2/c1-7(2)15-6-9-10(13)5-4-8(11(9)14-15)12(16)17-3/h4-7H,1-3H3
InChIKeyFSXMGEALVDTROV-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.17
Rot. Bonds2

About methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate

methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate (PubChem CID 167501578) has the molecular formula C12H13BrN2O2 and a molecular weight of 297.15 g/mol. Its IUPAC name is methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-bromo-2-propan-2-ylindazole-7-carboxylate
PubChem CID167501578
Molecular FormulaC12H13BrN2O2
Molecular Weight297.15 g/mol
Exact Mass296.02
IUPAC Namemethyl 4-bromo-2-propan-2-ylindazole-7-carboxylate
SMILESCOC(=O)c1ccc(Br)c2cn(C(C)C)nc12
InChIInChI=1S/C12H13BrN2O2/c1-7(2)15-6-9-10(13)5-4-8(11(9)14-15)12(16)17-3/h4-7H,1-3H3
InChIKeyFSXMGEALVDTROV-UHFFFAOYSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate?
The IUPAC name of methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate (CID 167501578) is methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate.
What is the SMILES notation for methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate?
The canonical SMILES for methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate is COC(=O)c1ccc(Br)c2cn(C(C)C)nc12.
What is the InChIKey of methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate?
The InChIKey is FSXMGEALVDTROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O2/c1-7(2)15-6-9-10(13)5-4-8(11(9)14-15)12(16)17-3/h4-7H,1-3H3.
What are the key properties of methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate?
methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate has a molecular weight of 297.15 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-propan-2-ylindazole-7-carboxylate is sourced from PubChem (CID 167501578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).