2,4-dimethyl-6-nitrobenzoic acid

C9H9NO4 — CID 53416170

IUPAC2,4-dimethyl-6-nitrobenzoic acid
SMILESCc1cc(C)c(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4/c1-5-3-6(2)8(9(11)12)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyYFXGMLPRJVDXRP-UHFFFAOYSA-N
MW195.17 g/mol
LogP1.91
Rot. Bonds2

About 2,4-dimethyl-6-nitrobenzoic acid

2,4-dimethyl-6-nitrobenzoic acid (PubChem CID 53416170) has the molecular formula C9H9NO4 and a molecular weight of 195.17 g/mol. Its IUPAC name is 2,4-dimethyl-6-nitrobenzoic acid.

Molecular Properties

Compound Name2,4-dimethyl-6-nitrobenzoic acid
PubChem CID53416170
Molecular FormulaC9H9NO4
Molecular Weight195.17 g/mol
Exact Mass195.05
IUPAC Name2,4-dimethyl-6-nitrobenzoic acid
SMILESCc1cc(C)c(C(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H9NO4/c1-5-3-6(2)8(9(11)12)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12)
InChIKeyYFXGMLPRJVDXRP-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

2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,4,6-trimethylbenzoic acid;hydrochloride
CID 69338444
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
2,6-dimethyl-3,5-dinitrobenzoic acid
CID 5224379
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2,4,6-trinitrobenzoic acid
CID 8518
azane;2,4,6-trinitrobenzoic acid
CID 173315139
3,5-dimethyl-2-nitrobenzoic acid
CID 19863989
ethyl 2-(2,4-dimethyl-6-nitrophenyl)acetate
CID 134615202
5-nitrobenzene-1,2,3,4-tetracarboxylic acid
CID 21485314
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
CID 175357757

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-nitrobenzoic acid?
The IUPAC name of 2,4-dimethyl-6-nitrobenzoic acid (CID 53416170) is 2,4-dimethyl-6-nitrobenzoic acid.
What is the SMILES notation for 2,4-dimethyl-6-nitrobenzoic acid?
The canonical SMILES for 2,4-dimethyl-6-nitrobenzoic acid is Cc1cc(C)c(C(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dimethyl-6-nitrobenzoic acid?
The InChIKey is YFXGMLPRJVDXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO4/c1-5-3-6(2)8(9(11)12)7(4-5)10(13)14/h3-4H,1-2H3,(H,11,12).
What are the key properties of 2,4-dimethyl-6-nitrobenzoic acid?
2,4-dimethyl-6-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 2,4-dimethyl-6-nitrobenzoic acid is sourced from PubChem (CID 53416170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).