2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid

C9H4Br2N4O4 — CID 107282403

IUPAC2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc([N+](=O)[O-])nc2Br)cc1Br
InChIInChI=1S/C9H4Br2N4O4/c10-6-3-4(1-2-5(6)7(16)17)14-8(11)12-9(13-14)15(18)19/h1-3H,(H,16,17)
InChIKeyFBAKIFAXBVYZQB-UHFFFAOYSA-N
MW391.96 g/mol
LogP2.40
Rot. Bonds3

About 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid

2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid (PubChem CID 107282403) has the molecular formula C9H4Br2N4O4 and a molecular weight of 391.96 g/mol. Its IUPAC name is 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
PubChem CID107282403
Molecular FormulaC9H4Br2N4O4
Molecular Weight391.96 g/mol
Exact Mass389.86
IUPAC Name2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid
SMILESO=C(O)c1ccc(-n2nc([N+](=O)[O-])nc2Br)cc1Br
InChIInChI=1S/C9H4Br2N4O4/c10-6-3-4(1-2-5(6)7(16)17)14-8(11)12-9(13-14)15(18)19/h1-3H,(H,16,17)
InChIKeyFBAKIFAXBVYZQB-UHFFFAOYSA-N
XLogP2.40
TPSA111.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.96
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine-4-carboxylic acid
CID 103098335
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3-fluorobenzoic acid
CID 103098352
4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-3,5-difluorobenzoic acid
CID 103098343
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-6-fluorobenzoic acid
CID 103099267
3-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-5,6-dimethylpyridazine-4-carboxylic acid
CID 103099258
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)pyridine
CID 103099159
2-bromo-4-(2,5-dioxopyrrolidin-1-yl)benzoic acid
CID 170349351
2-bromo-6-nitropyridine-3-carboxylic acid
CID 130822833
5-bromo-2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-4-methoxypyrimidine
CID 106999148
2-bromo-4-(4-chloropyrazol-1-yl)benzoic acid
CID 107282391
2,4-dibromobenzoic acid
CID 11896
2-(5-bromo-3-nitro-1,2,4-triazol-1-yl)-1-(2,4,5-trimethylphenyl)ethanone
CID 103098855

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid?
The IUPAC name of 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid (CID 107282403) is 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid.
What is the SMILES notation for 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid?
The canonical SMILES for 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid is O=C(O)c1ccc(-n2nc([N+](=O)[O-])nc2Br)cc1Br.
What is the InChIKey of 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid?
The InChIKey is FBAKIFAXBVYZQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4Br2N4O4/c10-6-3-4(1-2-5(6)7(16)17)14-8(11)12-9(13-14)15(18)19/h1-3H,(H,16,17).
What are the key properties of 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid?
2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid has a molecular weight of 391.96 g/mol, XLogP of 2.40, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(5-bromo-3-nitro-1,2,4-triazol-1-yl)benzoic acid is sourced from PubChem (CID 107282403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).