6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid

C13H9ClN2O5 — CID 114403301

IUPAC6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCc2cccc(Cl)c2)n1
InChIInChI=1S/C13H9ClN2O5/c14-9-3-1-2-8(6-9)7-21-12-11(16(19)20)5-4-10(15-12)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyXMDRKYHCMXDORZ-UHFFFAOYSA-N
MW308.68 g/mol
LogP2.92
Rot. Bonds5

About 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid

6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid (PubChem CID 114403301) has the molecular formula C13H9ClN2O5 and a molecular weight of 308.68 g/mol. Its IUPAC name is 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid.

Molecular Properties

Compound Name6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid
PubChem CID114403301
Molecular FormulaC13H9ClN2O5
Molecular Weight308.68 g/mol
Exact Mass308.02
IUPAC Name6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(OCc2cccc(Cl)c2)n1
InChIInChI=1S/C13H9ClN2O5/c14-9-3-1-2-8(6-9)7-21-12-11(16(19)20)5-4-10(15-12)13(17)18/h1-6H,7H2,(H,17,18)
InChIKeyXMDRKYHCMXDORZ-UHFFFAOYSA-N
XLogP2.92
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.68
LogP ≤ 52.92
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

5-nitro-6-phenylmethoxypyridine-2-carboxylic acid
CID 22565263
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
6-ethoxy-5-nitropyridine-2-carboxylic acid
CID 114403118
2-[(3-bromophenyl)methoxy]-6-chloro-3-nitropyridine
CID 82823985
6-(5-chloro-2-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403306
5-nitro-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxylic acid
CID 114403116
2-[4-[(3-chlorophenyl)methoxy]phenoxy]-3-nitropyridine
CID 139780053
6-heptoxy-5-nitropyridine-2-carboxylic acid
CID 114403198
6-(3-methylbutoxy)-5-nitropyridine-2-carboxylic acid
CID 114403164
6-(3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 114403138
6-[4-(hydroxymethyl)phenoxy]-5-nitropyridine-2-carboxylic acid
CID 114403255
6-(2-fluoro-3-methylphenoxy)-5-nitropyridine-2-carboxylic acid
CID 107656824

Frequently Asked Questions

What is the IUPAC name of 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid?
The IUPAC name of 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid (CID 114403301) is 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid.
What is the SMILES notation for 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid?
The canonical SMILES for 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid is O=C(O)c1ccc([N+](=O)[O-])c(OCc2cccc(Cl)c2)n1.
What is the InChIKey of 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid?
The InChIKey is XMDRKYHCMXDORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O5/c14-9-3-1-2-8(6-9)7-21-12-11(16(19)20)5-4-10(15-12)13(17)18/h1-6H,7H2,(H,17,18).
What are the key properties of 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid?
6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid has a molecular weight of 308.68 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chlorophenyl)methoxy]-5-nitropyridine-2-carboxylic acid is sourced from PubChem (CID 114403301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).