2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid

C12H9N3O6 — CID 107554877

IUPAC2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid
SMILESCOc1ccc(Oc2nccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O6/c1-20-7-2-3-10(9(6-7)15(18)19)21-12-13-5-4-8(14-12)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyYXUIYWJWLPMWNQ-UHFFFAOYSA-N
MW291.22 g/mol
LogP1.88
Rot. Bonds5

About 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid

2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid (PubChem CID 107554877) has the molecular formula C12H9N3O6 and a molecular weight of 291.22 g/mol. Its IUPAC name is 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid
PubChem CID107554877
Molecular FormulaC12H9N3O6
Molecular Weight291.22 g/mol
Exact Mass291.05
IUPAC Name2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid
SMILESCOc1ccc(Oc2nccc(C(=O)O)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O6/c1-20-7-2-3-10(9(6-7)15(18)19)21-12-13-5-4-8(14-12)11(16)17/h2-6H,1H3,(H,16,17)
InChIKeyYXUIYWJWLPMWNQ-UHFFFAOYSA-N
XLogP1.88
TPSA124.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.22
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboximidamide
CID 107551054
2-(2,4-dimethyl-6-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554847
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554753
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557
2-(4-chloro-2-nitrophenoxy)pyrimidine-4-carbonitrile
CID 107545722
2-(5-fluoro-2-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107555050
5-bromo-3-chloro-2-(4-methoxy-2-nitrophenoxy)pyridine
CID 103583671
3,6-dichloro-5-(4-methoxy-2-nitrophenoxy)-1,2,4-triazine
CID 81037104
5-chloro-4-(4-methoxy-2-nitrophenoxy)pyrimidin-2-amine
CID 80870955
4-chloro-6-(4-methoxy-2-nitrophenoxy)-2-methylsulfanylpyrimidine
CID 112724522

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid (CID 107554877) is 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid is COc1ccc(Oc2nccc(C(=O)O)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid?
The InChIKey is YXUIYWJWLPMWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O6/c1-20-7-2-3-10(9(6-7)15(18)19)21-12-13-5-4-8(14-12)11(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid?
2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid has a molecular weight of 291.22 g/mol, XLogP of 1.88, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).