4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid

C8H6BrNO5 — CID 174632102

IUPAC4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(O)c1C[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5/c9-6-2-1-4(8(12)13)5(7(6)11)3-10(14)15/h1-2,11H,3H2,(H,12,13)
InChIKeyZBTLYLMRGGKQAO-UHFFFAOYSA-N
MW276.04 g/mol
LogP1.63
Rot. Bonds3

About 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid

4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid (PubChem CID 174632102) has the molecular formula C8H6BrNO5 and a molecular weight of 276.04 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid.

Molecular Properties

Compound Name4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
PubChem CID174632102
Molecular FormulaC8H6BrNO5
Molecular Weight276.04 g/mol
Exact Mass274.94
IUPAC Name4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
SMILESO=C(O)c1ccc(Br)c(O)c1C[N+](=O)[O-]
InChIInChI=1S/C8H6BrNO5/c9-6-2-1-4(8(12)13)5(7(6)11)3-10(14)15/h1-2,11H,3H2,(H,12,13)
InChIKeyZBTLYLMRGGKQAO-UHFFFAOYSA-N
XLogP1.63
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,4-dibromo-3-hydroxybenzoic acid
CID 14851210
4-bromo-3-nitro-2-propylbenzoic acid
CID 70403385
2-hydroxy-4-(nitromethyl)benzoic acid
CID 19879867
4-bromo-2-ethyl-3-methylbenzoic acid
CID 23134201
4-bromo-2-(bromomethyl)-3-fluorobenzoic acid
CID 99769919
4-bromo-2-methylbenzene-1,3-dicarboxylic acid;nitrobenzene
CID 158417737
3-bromo-2-hydroxybenzoic acid
CID 520927
2-bromo-5-fluoro-3-(nitromethyl)benzoic acid
CID 174440120
2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid
CID 117406297
4-bromo-2-nitro-3-phenylmethoxybenzoic acid
CID 163304371
2-[(1R)-1-amino-2,2-difluoroethyl]-4-bromo-3-hydroxybenzoic acid
CID 131421519
4-bromo-3-cyano-2-ethylbenzoic acid
CID 118849833

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid?
The IUPAC name of 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid (CID 174632102) is 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid.
What is the SMILES notation for 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid?
The canonical SMILES for 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid is O=C(O)c1ccc(Br)c(O)c1C[N+](=O)[O-].
What is the InChIKey of 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid?
The InChIKey is ZBTLYLMRGGKQAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO5/c9-6-2-1-4(8(12)13)5(7(6)11)3-10(14)15/h1-2,11H,3H2,(H,12,13).
What are the key properties of 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid?
4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid has a molecular weight of 276.04 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid is sourced from PubChem (CID 174632102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).