3,5-dimethyl-2-nitrobenzoic acid

C9H9NO4 — CID 19863989

IUPAC3,5-dimethyl-2-nitrobenzoic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyHGFCXXRETYVGMH-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.91
Rot. Bonds2

About 3,5-dimethyl-2-nitrobenzoic acid

3,5-dimethyl-2-nitrobenzoic acid (PubChem CID 19863989) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 3,5-dimethyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3,5-dimethyl-2-nitrobenzoic acid
PubChem CID19863989
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name3,5-dimethyl-2-nitrobenzoic acid
SMILESCc1cc(C)c([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKeyHGFCXXRETYVGMH-UHFFFAOYSA-N
XLogP1.91
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.17
LogP ≤ 51.91
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

3-chloro-5-methyl-2-nitrobenzoic acid
CID 130775428
3-cyano-5-methyl-2-nitrobenzoic acid
CID 131609578
4-bromo-3-hydroxy-5-methyl-2-nitrobenzoic acid
CID 90039244
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
4-bromo-2,5-dimethyl-3-nitrobenzoic acid
CID 89052695
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
2-chloro-4-fluoro-5-methyl-3-nitrobenzoic acid
CID 23284725
3-bromo-5-methyl-2-nitrobenzamide
CID 130924275
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
3-bromo-5-methoxy-4-methyl-2-nitrobenzoic acid
CID 170317404
2-acetyloxy-5-methyl-3-nitrobenzoic acid
CID 50883043
3-(1-ethoxy-1-oxopropan-2-yl)-5-fluoro-2-nitrobenzoic acid
CID 70514785

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-2-nitrobenzoic acid?
The IUPAC name of 3,5-dimethyl-2-nitrobenzoic acid (CID 19863989) is 3,5-dimethyl-2-nitrobenzoic acid.
What is the SMILES notation for 3,5-dimethyl-2-nitrobenzoic acid?
The canonical SMILES for 3,5-dimethyl-2-nitrobenzoic acid is Cc1cc(C)c([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 3,5-dimethyl-2-nitrobenzoic acid?
The InChIKey is HGFCXXRETYVGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-5-3-6(2)8(10(13)14)7(4-5)9(11)12/h3-4H,1-2H3,(H,11,12).
What are the key properties of 3,5-dimethyl-2-nitrobenzoic acid?
3,5-dimethyl-2-nitrobenzoic acid has a molecular weight of 195.17 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-2-nitrobenzoic acid is sourced from PubChem (CID 19863989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).