2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid

C12H8ClN3O5 — CID 107554753

IUPAC2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8ClN3O5/c1-6-4-8(11(17)18)15-12(14-6)21-10-3-2-7(13)5-9(10)16(19)20/h2-5H,1H3,(H,17,18)
InChIKeyWRKHVYBIXXADBP-UHFFFAOYSA-N
MW309.67 g/mol
LogP2.84
Rot. Bonds4

About 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid

2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid (PubChem CID 107554753) has the molecular formula C12H8ClN3O5 and a molecular weight of 309.67 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
PubChem CID107554753
Molecular FormulaC12H8ClN3O5
Molecular Weight309.67 g/mol
Exact Mass309.02
IUPAC Name2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid
SMILESCc1cc(C(=O)O)nc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1
InChIInChI=1S/C12H8ClN3O5/c1-6-4-8(11(17)18)15-12(14-6)21-10-3-2-7(13)5-9(10)16(19)20/h2-5H,1H3,(H,17,18)
InChIKeyWRKHVYBIXXADBP-UHFFFAOYSA-N
XLogP2.84
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.67
LogP ≤ 52.84
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

2-chloro-4-(4-chloro-2-nitrophenoxy)-6-methoxy-1,3,5-triazine
CID 62859653
3-chloro-6-(4-chloro-2-nitrophenoxy)pyridine-2-carboxylic acid
CID 29033059
4-chloro-1-(4-chloro-2-nitrophenoxy)-2-nitrobenzene
CID 57272170
6-methyl-2-(3-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554866
4-chloro-6-(4-chloro-2-nitrophenoxy)-N-methyl-1,3,5-triazin-2-amine
CID 80860682
6-(5-chloro-2-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403306
4-(4-chloro-2-nitrophenoxy)-3-methoxybenzoic acid
CID 2405242
4-chloro-2-(4-methyl-2-nitrophenoxy)benzoic acid
CID 61395960
2-(4-methoxy-2-nitrophenoxy)pyrimidine-4-carboxylic acid
CID 107554877
5-(4-chloro-2-nitrophenoxy)-3-methyl-1,2,4-thiadiazole
CID 133426204
methyl 6-(4-chloro-2-nitrophenoxy)pyrazine-2-carboxylate
CID 66457481
2-bromo-6-(4-chloro-2-nitrophenoxy)pyridine
CID 63961282

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid?
The IUPAC name of 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid (CID 107554753) is 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid is Cc1cc(C(=O)O)nc(Oc2ccc(Cl)cc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid?
The InChIKey is WRKHVYBIXXADBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O5/c1-6-4-8(11(17)18)15-12(14-6)21-10-3-2-7(13)5-9(10)16(19)20/h2-5H,1H3,(H,17,18).
What are the key properties of 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid?
2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid has a molecular weight of 309.67 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenoxy)-6-methylpyrimidine-4-carboxylic acid is sourced from PubChem (CID 107554753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).