2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid

C13H11N3O5 — CID 107554847

IUPAC2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(C)c(Oc2nccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c1-7-5-8(2)11(10(6-7)16(19)20)21-13-14-4-3-9(15-13)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyZCTIMCNHECVAIF-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.49
Rot. Bonds4

About 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid

2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid (PubChem CID 107554847) has the molecular formula C13H11N3O5 and a molecular weight of 289.25 g/mol. Its IUPAC name is 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid
PubChem CID107554847
Molecular FormulaC13H11N3O5
Molecular Weight289.25 g/mol
Exact Mass289.07
IUPAC Name2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(C)c(Oc2nccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H11N3O5/c1-7-5-8(2)11(10(6-7)16(19)20)21-13-14-4-3-9(15-13)12(17)18/h3-6H,1-2H3,(H,17,18)
InChIKeyZCTIMCNHECVAIF-UHFFFAOYSA-N
XLogP2.49
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-(2,4-dimethyl-6-nitrophenoxy)pyridine-2-carboxylic acid
CID 115491121
2-(4-chloro-2,6-dimethylphenoxy)pyrimidine-4-carboxylic acid
CID 107554749
2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554877
6-(2,4-dimethyl-6-nitrophenoxy)pyridine-3-carboxylic acid
CID 62098338
3-(2,4-dimethyl-6-nitrophenoxy)benzoic acid
CID 63941504
2-(5-fluoro-2-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107555050
2-(3,5-dimethoxyphenoxy)pyrimidine-4-carboxylic acid
CID 107554624
5-(2,4-dimethyl-6-nitrophenoxy)pyrazin-2-amine
CID 80664421
4-methyl-2-(2-methyl-6-nitrophenoxy)pyrimidine-5-carboxylic acid
CID 83180726
2,4-dimethyl-6-nitrobenzoic acid
CID 53416170
4-(2,4-dimethyl-6-nitrophenoxy)benzaldehyde
CID 62099520
1-(2,4-dimethyl-6-nitrophenoxy)-3,3-dimethylbutan-2-one
CID 55021233

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid (CID 107554847) is 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid is Cc1cc(C)c(Oc2nccc(C(=O)O)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid?
The InChIKey is ZCTIMCNHECVAIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5/c1-7-5-8(2)11(10(6-7)16(19)20)21-13-14-4-3-9(15-13)12(17)18/h3-6H,1-2H3,(H,17,18).
What are the key properties of 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid?
2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid has a molecular weight of 289.25 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).