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

C9H7BrN2O2 — CID 53395595

IUPACmethyl 3-bromo-2H-indazole-7-carboxylate
SMILESCOC(=O)c1cccc2c(Br)[nH]nc12
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)6-4-2-3-5-7(6)11-12-8(5)10/h2-4H,1H3,(H,11,12)
InChIKeyTZGIJSHGAUIOST-UHFFFAOYSA-N
MW255.07 g/mol
LogP2.11
Rot. Bonds1

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

methyl 3-bromo-2H-indazole-7-carboxylate (PubChem CID 53395595) has the molecular formula C9H7BrN2O2 and a molecular weight of 255.07 g/mol. Its IUPAC name is methyl 3-bromo-2H-indazole-7-carboxylate.

Molecular Properties

Compound Namemethyl 3-bromo-2H-indazole-7-carboxylate
PubChem CID53395595
Molecular FormulaC9H7BrN2O2
Molecular Weight255.07 g/mol
Exact Mass253.97
IUPAC Namemethyl 3-bromo-2H-indazole-7-carboxylate
SMILESCOC(=O)c1cccc2c(Br)[nH]nc12
InChIInChI=1S/C9H7BrN2O2/c1-14-9(13)6-4-2-3-5-7(6)11-12-8(5)10/h2-4H,1H3,(H,11,12)
InChIKeyTZGIJSHGAUIOST-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

Analyze methyl 3-bromo-2H-indazole-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2H-indazole-7-carboxylate?
The IUPAC name of methyl 3-bromo-2H-indazole-7-carboxylate (CID 53395595) is methyl 3-bromo-2H-indazole-7-carboxylate.
What is the SMILES notation for methyl 3-bromo-2H-indazole-7-carboxylate?
The canonical SMILES for methyl 3-bromo-2H-indazole-7-carboxylate is COC(=O)c1cccc2c(Br)[nH]nc12.
What is the InChIKey of methyl 3-bromo-2H-indazole-7-carboxylate?
The InChIKey is TZGIJSHGAUIOST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrN2O2/c1-14-9(13)6-4-2-3-5-7(6)11-12-8(5)10/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 3-bromo-2H-indazole-7-carboxylate?
methyl 3-bromo-2H-indazole-7-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 3-bromo-2H-indazole-7-carboxylate is sourced from PubChem (CID 53395595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).