methyl 7-bromo-2H-indazole-3-carboxylate

C9H7BrN2O2 — CID 53408639

IUPACmethyl 7-bromo-2H-indazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(Br)cccc12
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8/h2-4H,1H3,(H,11,12)
InChIKeyZWIGZYXFNSNWME-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.11
Rot. Bonds1

About methyl 7-bromo-2H-indazole-3-carboxylate

methyl 7-bromo-2H-indazole-3-carboxylate (PubChem CID 53408639) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 7-bromo-2H-indazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 7-bromo-2H-indazole-3-carboxylate
PubChem CID53408639
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namemethyl 7-bromo-2H-indazole-3-carboxylate
SMILESCOC(=O)c1[nH]nc2c(Br)cccc12
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8/h2-4H,1H3,(H,11,12)
InChIKeyZWIGZYXFNSNWME-UHFFFAOYSA-N
XLogP2.11
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.07
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-bromo-2H-indazole-3-carboxylate?
The IUPAC name of methyl 7-bromo-2H-indazole-3-carboxylate (CID 53408639) is methyl 7-bromo-2H-indazole-3-carboxylate.
What is the SMILES notation for methyl 7-bromo-2H-indazole-3-carboxylate?
The canonical SMILES for methyl 7-bromo-2H-indazole-3-carboxylate is COC(=O)c1[nH]nc2c(Br)cccc12.
What is the InChIKey of methyl 7-bromo-2H-indazole-3-carboxylate?
The InChIKey is ZWIGZYXFNSNWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-9(13)8-5-3-2-4-6(10)7(5)11-12-8/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 7-bromo-2H-indazole-3-carboxylate?
methyl 7-bromo-2H-indazole-3-carboxylate has a molecular weight of 255.07 g/mol, XLogP of 2.11, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-bromo-2H-indazole-3-carboxylate is sourced from PubChem (CID 53408639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).