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

C12H7ClN2O5 — CID 82781472

IUPAC3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cncc(Cl)c2)c1
InChIInChI=1S/C12H7ClN2O5/c13-8-4-9(6-14-5-8)20-11-3-7(12(16)17)1-2-10(11)15(18)19/h1-6H,(H,16,17)
InChIKeyKQJULPFSBALXKR-UHFFFAOYSA-N
MW294.65 g/mol
LogP3.13
Rot. Bonds4

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

3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid (PubChem CID 82781472) has the molecular formula C12H7ClN2O5 and a molecular weight of 294.65 g/mol. Its IUPAC name is 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
PubChem CID82781472
Molecular FormulaC12H7ClN2O5
Molecular Weight294.65 g/mol
Exact Mass294.00
IUPAC Name3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])c(Oc2cncc(Cl)c2)c1
InChIInChI=1S/C12H7ClN2O5/c13-8-4-9(6-14-5-8)20-11-3-7(12(16)17)1-2-10(11)15(18)19/h1-6H,(H,16,17)
InChIKeyKQJULPFSBALXKR-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

3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-[(5-chloro-3-pyridinyl)oxy]-4-methylbenzoic acid
CID 105405869
4-(5-chloro-2-nitrophenoxy)benzoic acid
CID 62306362
3-[4-bromo-5-[(5-chloro-3-pyridinyl)oxy]-2-nitrophenoxy]-5-chloropyridine
CID 2801118
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
3-(2,3-dichlorophenoxy)-4-nitrobenzoic acid
CID 82777157
3-(3-chloro-2-fluorophenoxy)-4-nitrobenzoic acid
CID 116688858
5-(5-chloro-2-methyl-4-nitrophenoxy)pyridine-3-carboxylic acid
CID 115556226
5-(4-fluoro-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63850359
5-(4-bromo-2-nitrophenoxy)pyridine-3-carboxylic acid
CID 63852232
2-[(5-chloro-3-pyridinyl)oxy]-5-nitrobenzonitrile
CID 22148825
3-(3-cyanophenoxy)-4-nitrobenzoic acid
CID 82776901

Frequently Asked Questions

What is the IUPAC name of 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The IUPAC name of 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid (CID 82781472) is 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The canonical SMILES for 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])c(Oc2cncc(Cl)c2)c1.
What is the InChIKey of 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid?
The InChIKey is KQJULPFSBALXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O5/c13-8-4-9(6-14-5-8)20-11-3-7(12(16)17)1-2-10(11)15(18)19/h1-6H,(H,16,17).
What are the key properties of 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid?
3-[(5-chloro-3-pyridinyl)oxy]-4-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 3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid is sourced from PubChem (CID 82781472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).