3-bromoindazole-1,6-dicarboxylic acid

C9H5BrN2O4 — CID 123994714

IUPAC3-bromoindazole-1,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(Br)nn(C(=O)O)c2c1
InChIInChI=1S/C9H5BrN2O4/c10-7-5-2-1-4(8(13)14)3-6(5)12(11-7)9(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKeyFOJSOBMZNMYZHF-UHFFFAOYSA-N
MW285.05 g/mol
LogP2.02
Rot. Bonds1

About 3-bromoindazole-1,6-dicarboxylic acid

3-bromoindazole-1,6-dicarboxylic acid (PubChem CID 123994714) has the molecular formula C9H5BrN2O4 and a molecular weight of 285.05 g/mol. Its IUPAC name is 3-bromoindazole-1,6-dicarboxylic acid.

Molecular Properties

Compound Name3-bromoindazole-1,6-dicarboxylic acid
PubChem CID123994714
Molecular FormulaC9H5BrN2O4
Molecular Weight285.05 g/mol
Exact Mass283.94
IUPAC Name3-bromoindazole-1,6-dicarboxylic acid
SMILESO=C(O)c1ccc2c(Br)nn(C(=O)O)c2c1
InChIInChI=1S/C9H5BrN2O4/c10-7-5-2-1-4(8(13)14)3-6(5)12(11-7)9(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKeyFOJSOBMZNMYZHF-UHFFFAOYSA-N
XLogP2.02
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.05
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromoindole-1,6-dicarboxylic acid
CID 22477276
6-bromo-3-ethylindazole-1-carboxylic acid
CID 137497469
3-methyl-1-propan-2-ylindazole-6-carboxylic acid
CID 84724341
3-(1-fluoroethyl)-1-methylindazole-6-carboxylic acid
CID 84687432
3-bromo-1,2-benzothiazole-5-carboxylic acid
CID 83844244
2-bromo-5-carboxyphenolate
CID 54741926
4-bromo-3-imidazol-1-ylbenzoic acid
CID 84711748
6-(4-nitrophenyl)indazole-1,3-dicarboxylic acid
CID 90824755
3-iodo-1-[2-methyl-6-(trifluoromethyl)benzoyl]indazole-6-carboxylic acid
CID 148605963
3-acetyl-1-methylindole-6-carboxylic acid
CID 59337680
1-methyl-2,4-dioxo-3,1-benzoxazine-7-carboxylic acid
CID 130298853
1-bromo-3-propan-2-ylimidazo[1,5-a]pyridine-7-carboxylic acid
CID 83678824

Frequently Asked Questions

What is the IUPAC name of 3-bromoindazole-1,6-dicarboxylic acid?
The IUPAC name of 3-bromoindazole-1,6-dicarboxylic acid (CID 123994714) is 3-bromoindazole-1,6-dicarboxylic acid.
What is the SMILES notation for 3-bromoindazole-1,6-dicarboxylic acid?
The canonical SMILES for 3-bromoindazole-1,6-dicarboxylic acid is O=C(O)c1ccc2c(Br)nn(C(=O)O)c2c1.
What is the InChIKey of 3-bromoindazole-1,6-dicarboxylic acid?
The InChIKey is FOJSOBMZNMYZHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrN2O4/c10-7-5-2-1-4(8(13)14)3-6(5)12(11-7)9(15)16/h1-3H,(H,13,14)(H,15,16).
What are the key properties of 3-bromoindazole-1,6-dicarboxylic acid?
3-bromoindazole-1,6-dicarboxylic acid has a molecular weight of 285.05 g/mol, XLogP of 2.02, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromoindazole-1,6-dicarboxylic acid is sourced from PubChem (CID 123994714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).