4-bromo-2,5-dimethyl-3-nitrobenzoic acid

C9H8BrNO4 — CID 89052695

IUPAC4-bromo-2,5-dimethyl-3-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c(C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C9H8BrNO4/c1-4-3-6(9(12)13)5(2)8(7(4)10)11(14)15/h3H,1-2H3,(H,12,13)
InChIKeyVCCASBJFEPTMCK-UHFFFAOYSA-N
MW274.07 g/mol
LogP2.67
Rot. Bonds2

About 4-bromo-2,5-dimethyl-3-nitrobenzoic acid

4-bromo-2,5-dimethyl-3-nitrobenzoic acid (PubChem CID 89052695) has the molecular formula C9H8BrNO4 and a molecular weight of 274.07 g/mol. Its IUPAC name is 4-bromo-2,5-dimethyl-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-bromo-2,5-dimethyl-3-nitrobenzoic acid
PubChem CID89052695
Molecular FormulaC9H8BrNO4
Molecular Weight274.07 g/mol
Exact Mass272.96
IUPAC Name4-bromo-2,5-dimethyl-3-nitrobenzoic acid
SMILESCc1cc(C(=O)O)c(C)c([N+](=O)[O-])c1Br
InChIInChI=1S/C9H8BrNO4/c1-4-3-6(9(12)13)5(2)8(7(4)10)11(14)15/h3H,1-2H3,(H,12,13)
InChIKeyVCCASBJFEPTMCK-UHFFFAOYSA-N
XLogP2.67
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.07
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
4-bromo-3-hydroxy-2,5-dimethylbenzoic acid
CID 84802761
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
2,5-difluoro-3-methyl-4-nitrobenzoic acid
CID 23284780
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
4-amino-2-methoxy-5-methyl-3-nitrobenzoic acid
CID 142166450
4-cyano-2-methyl-3-nitrobenzoic acid
CID 131609575
4-methoxycarbonyl-2-methyl-3-nitrobenzoic acid
CID 67856301
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,5-dimethyl-3-nitrobenzoic acid?
The IUPAC name of 4-bromo-2,5-dimethyl-3-nitrobenzoic acid (CID 89052695) is 4-bromo-2,5-dimethyl-3-nitrobenzoic acid.
What is the SMILES notation for 4-bromo-2,5-dimethyl-3-nitrobenzoic acid?
The canonical SMILES for 4-bromo-2,5-dimethyl-3-nitrobenzoic acid is Cc1cc(C(=O)O)c(C)c([N+](=O)[O-])c1Br.
What is the InChIKey of 4-bromo-2,5-dimethyl-3-nitrobenzoic acid?
The InChIKey is VCCASBJFEPTMCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO4/c1-4-3-6(9(12)13)5(2)8(7(4)10)11(14)15/h3H,1-2H3,(H,12,13).
What are the key properties of 4-bromo-2,5-dimethyl-3-nitrobenzoic acid?
4-bromo-2,5-dimethyl-3-nitrobenzoic acid has a molecular weight of 274.07 g/mol, XLogP of 2.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,5-dimethyl-3-nitrobenzoic acid is sourced from PubChem (CID 89052695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).