5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid

C12H7ClN2O5 — CID 107077869

IUPAC5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccncc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN2O5/c13-9-6-14-4-3-11(9)20-7-1-2-10(15(18)19)8(5-7)12(16)17/h1-6H,(H,16,17)
InChIKeyGQCFCWIPIQNHRP-UHFFFAOYSA-N
MW294.65 g/mol
LogP3.13
Rot. Bonds4

About 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid

5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid (PubChem CID 107077869) has the molecular formula C12H7ClN2O5 and a molecular weight of 294.65 g/mol. Its IUPAC name is 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
PubChem CID107077869
Molecular FormulaC12H7ClN2O5
Molecular Weight294.65 g/mol
Exact Mass294.00
IUPAC Name5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2ccncc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H7ClN2O5/c13-9-6-14-4-3-11(9)20-7-1-2-10(15(18)19)8(5-7)12(16)17/h1-6H,(H,16,17)
InChIKeyGQCFCWIPIQNHRP-UHFFFAOYSA-N
XLogP3.13
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.65
LogP ≤ 53.13
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-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
CID 107077783
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
2-chloro-5-[(3-methyl-4-pyridinyl)oxy]benzoic acid
CID 106502871
5-(4-chloro-3-fluorophenoxy)-2-nitrobenzoic acid
CID 82717911
5-[2-chloro-4-(2,2,2-trifluoroacetyl)phenoxy]-2-nitrobenzoic acid
CID 20519125
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-[2,6-dichloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid chloride
CID 86739293
sodium;5-[2-chloro-4-(2,2,2-trifluoroethyl)phenoxy]-2-nitrobenzoic acid;hydride
CID 173313725
4-(2-chloro-5-nitrophenoxy)pyridine-3-carboxylic acid
CID 81225444

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid?
The IUPAC name of 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid (CID 107077869) is 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid is O=C(O)c1cc(Oc2ccncc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid?
The InChIKey is GQCFCWIPIQNHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O5/c13-9-6-14-4-3-11(9)20-7-1-2-10(15(18)19)8(5-7)12(16)17/h1-6H,(H,16,17).
What are the key properties of 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid?
5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid has a molecular weight of 294.65 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid is sourced from PubChem (CID 107077869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).