6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid

C12H9N3O5 — CID 107554866

IUPAC6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H9N3O5/c1-7-5-10(11(16)17)14-12(13-7)20-9-4-2-3-8(6-9)15(18)19/h2-6H,1H3,(H,16,17)
InChIKeyUJALMAWQBFYDCV-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.18
Rot. Bonds4

About 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid

6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid (PubChem CID 107554866) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
PubChem CID107554866
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C12H9N3O5/c1-7-5-10(11(16)17)14-12(13-7)20-9-4-2-3-8(6-9)15(18)19/h2-6H,1H3,(H,16,17)
InChIKeyUJALMAWQBFYDCV-UHFFFAOYSA-N
XLogP2.18
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.18
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

4,6-dimethyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 60677891
6-methyl-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 62701074
1,3-dimethyl-5-(3-nitrophenoxy)pyrazole-4-carboxylic acid
CID 61031648
2-(4-bromo-3-methylphenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107555013
2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
CID 107554753
6-chloro-2-(3-nitrophenoxy)pyridine-3-carboxylic acid
CID 63376850
6-methyl-2-(3-methyl-4-propan-2-ylphenoxy)pyrimidine-4-carboxylic acid
CID 107554670
2-methyl-5-(3-nitrophenoxy)pyridine
CID 59712225
2-N,2-N-dimethyl-6-(3-nitrophenoxy)-1,3,5-triazine-2,4-diamine
CID 80870950
5-(3-nitrophenoxy)thiophene-2-carboxylic acid
CID 113404033
2-[(5-bromo-3-pyridinyl)oxy]-6-methylpyrimidine-4-carboxylic acid
CID 107554945
(3-nitrophenyl) N-ethylcarbamate
CID 57143264

Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid (CID 107554866) is 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Oc2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid?
The InChIKey is UJALMAWQBFYDCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-7-5-10(11(16)17)14-12(13-7)20-9-4-2-3-8(6-9)15(18)19/h2-6H,1H3,(H,16,17).
What are the key properties of 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid?
6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid has a molecular weight of 275.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).