2,6-dimethyl-3,5-dinitrobenzoic acid

C9H8N2O6 — CID 5224379

IUPAC2,6-dimethyl-3,5-dinitrobenzoic acid
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1C(=O)O
InChIInChI=1S/C9H8N2O6/c1-4-6(10(14)15)3-7(11(16)17)5(2)8(4)9(12)13/h3H,1-2H3,(H,12,13)
InChIKeyJLANLQYZMDREKU-UHFFFAOYSA-N
MW240.17 g/mol
LogP1.82
Rot. Bonds3

About 2,6-dimethyl-3,5-dinitrobenzoic acid

2,6-dimethyl-3,5-dinitrobenzoic acid (PubChem CID 5224379) has the molecular formula C9H8N2O6 and a molecular weight of 240.17 g/mol. Its IUPAC name is 2,6-dimethyl-3,5-dinitrobenzoic acid.

Molecular Properties

Compound Name2,6-dimethyl-3,5-dinitrobenzoic acid
PubChem CID5224379
Molecular FormulaC9H8N2O6
Molecular Weight240.17 g/mol
Exact Mass240.04
IUPAC Name2,6-dimethyl-3,5-dinitrobenzoic acid
SMILESCc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1C(=O)O
InChIInChI=1S/C9H8N2O6/c1-4-6(10(14)15)3-7(11(16)17)5(2)8(4)9(12)13/h3H,1-2H3,(H,12,13)
InChIKeyJLANLQYZMDREKU-UHFFFAOYSA-N
XLogP1.82
TPSA123.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.17
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

sodium 2-carboxy-3-methyl-4-nitrophenolate
CID 57376467
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
sodium 3-carboxy-2-methyl-4,5-dinitrophenolate
CID 88791024
2,6-dihydroxy-3-methyl-5-nitrobenzoic acid
CID 139932552
2-methyl-4,6-dinitrobenzoic acid
CID 53400679
2,4,6-trinitrobenzoic acid
CID 8518
2,3-dichloro-4-methyl-6-nitrobenzoic acid
CID 87869855
3-chloro-4-methyl-5-nitrobenzoic acid
CID 22107457
azane;2,4,6-trinitrobenzoic acid
CID 173315139
2,6-ditert-butyl-3-methyl-5-nitrobenzoic acid
CID 175357757
2-methoxy-3,4-dimethyl-5-nitrobenzoic acid
CID 50883106
2-hydroxy-3-methyl-6-nitrobenzoic acid
CID 139330505

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3,5-dinitrobenzoic acid?
The IUPAC name of 2,6-dimethyl-3,5-dinitrobenzoic acid (CID 5224379) is 2,6-dimethyl-3,5-dinitrobenzoic acid.
What is the SMILES notation for 2,6-dimethyl-3,5-dinitrobenzoic acid?
The canonical SMILES for 2,6-dimethyl-3,5-dinitrobenzoic acid is Cc1c([N+](=O)[O-])cc([N+](=O)[O-])c(C)c1C(=O)O.
What is the InChIKey of 2,6-dimethyl-3,5-dinitrobenzoic acid?
The InChIKey is JLANLQYZMDREKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O6/c1-4-6(10(14)15)3-7(11(16)17)5(2)8(4)9(12)13/h3H,1-2H3,(H,12,13).
What are the key properties of 2,6-dimethyl-3,5-dinitrobenzoic acid?
2,6-dimethyl-3,5-dinitrobenzoic acid has a molecular weight of 240.17 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3,5-dinitrobenzoic acid is sourced from PubChem (CID 5224379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).