3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid

C8H3BrFN3O4 — CID 170750192

IUPAC3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid
SMILESO=C(O)c1c(F)c([N+](=O)[O-])cc2c(Br)[nH]nc12
InChIInChI=1S/C8H3BrFN3O4/c9-7-2-1-3(13(16)17)5(10)4(8(14)15)6(2)11-12-7/h1H,(H,11,12)(H,14,15)
InChIKeyMMVMAMZMTJEFRU-UHFFFAOYSA-N
MW304.03 g/mol
LogP2.07
Rot. Bonds2

About 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid

3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid (PubChem CID 170750192) has the molecular formula C8H3BrFN3O4 and a molecular weight of 304.03 g/mol. Its IUPAC name is 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid.

Molecular Properties

Compound Name3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid
PubChem CID170750192
Molecular FormulaC8H3BrFN3O4
Molecular Weight304.03 g/mol
Exact Mass302.93
IUPAC Name3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid
SMILESO=C(O)c1c(F)c([N+](=O)[O-])cc2c(Br)[nH]nc12
InChIInChI=1S/C8H3BrFN3O4/c9-7-2-1-3(13(16)17)5(10)4(8(14)15)6(2)11-12-7/h1H,(H,11,12)(H,14,15)
InChIKeyMMVMAMZMTJEFRU-UHFFFAOYSA-N
XLogP2.07
TPSA109.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.03
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-bromo-5,6-dinitro-2H-indazole
CID 138559785
3,6-dibromo-5-nitro-2H-indazole
CID 171662384
5-bromo-3-fluoro-7-nitro-2H-indazole
CID 171544924
2-chloro-6-(difluoromethyl)-4-nitropyridine-3-carboxylic acid
CID 119021392
2,4,6-trinitrobenzoic acid
CID 8518
3-bromo-6-methyl-7-nitro-2H-indazole
CID 74888863
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2-(5-bromo-2-fluoro-3-nitrophenyl)acetic acid
CID 131613589
3-chloro-2-fluoro-6-nitrobenzoic acid
CID 130848879
2-methyl-4,6-dinitrobenzoic acid
CID 53400679

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid?
The IUPAC name of 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid (CID 170750192) is 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid.
What is the SMILES notation for 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid?
The canonical SMILES for 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid is O=C(O)c1c(F)c([N+](=O)[O-])cc2c(Br)[nH]nc12.
What is the InChIKey of 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid?
The InChIKey is MMVMAMZMTJEFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3BrFN3O4/c9-7-2-1-3(13(16)17)5(10)4(8(14)15)6(2)11-12-7/h1H,(H,11,12)(H,14,15).
What are the key properties of 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid?
3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid has a molecular weight of 304.03 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-fluoro-5-nitro-2H-indazole-7-carboxylic acid is sourced from PubChem (CID 170750192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).