4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid

C8H6BrNO5 — CID 90039244

IUPAC4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c([N+](=O)[O-])c(O)c1Br
InChIInChI=1S/C8H6BrNO5/c1-3-2-4(8(12)13)6(10(14)15)7(11)5(3)9/h2,11H,1H3,(H,12,13)
InChIKeyPSKILMJLJPSSKE-UHFFFAOYSA-N
MW276.04 g/mol
LogP2.07
Rot. Bonds2

About 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid

4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid (PubChem CID 90039244) has the molecular formula C8H6BrNO5 and a molecular weight of 276.04 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
PubChem CID90039244
Molecular FormulaC8H6BrNO5
Molecular Weight276.04 g/mol
Exact Mass274.94
IUPAC Name4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c([N+](=O)[O-])c(O)c1Br
InChIInChI=1S/C8H6BrNO5/c1-3-2-4(8(12)13)6(10(14)15)7(11)5(3)9/h2,11H,1H3,(H,12,13)
InChIKeyPSKILMJLJPSSKE-UHFFFAOYSA-N
XLogP2.07
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.04
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

4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
2-hydroxy-3-methyl-5-nitrobenzoic acid
CID 12571275
5-bromo-4-fluoro-2-hydroxy-3-nitrobenzoic acid
CID 86097483
1-(2-hydroxy-4,5-dimethyl-3-nitrophenyl)ethanone
CID 53435342
3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
2-bromo-5-hydroxy-3-methylbenzoic acid
CID 66726623
3-hydroxy-4-methoxy-2-nitrobenzoic acid
CID 12954168

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid?
The IUPAC name of 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid (CID 90039244) is 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid.
What is the SMILES notation for 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid?
The canonical SMILES for 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid is Cc1cc(C(=O)O)c([N+](=O)[O-])c(O)c1Br.
What is the InChIKey of 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid?
The InChIKey is PSKILMJLJPSSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrNO5/c1-3-2-4(8(12)13)6(10(14)15)7(11)5(3)9/h2,11H,1H3,(H,12,13).
What are the key properties of 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid?
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid has a molecular weight of 276.04 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 4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid is sourced from PubChem (CID 90039244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).