2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid

C12H6Cl2N2O5 — CID 107342080

IUPAC2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
SMILESO=C(O)c1c(Oc2ncc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H6Cl2N2O5/c13-6-4-7(14)11(15-5-6)21-9-3-1-2-8(16(19)20)10(9)12(17)18/h1-5H,(H,17,18)
InChIKeyIWZZWZVWWVDXOO-UHFFFAOYSA-N
MW329.10 g/mol
LogP3.79
Rot. Bonds4

About 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid

2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid (PubChem CID 107342080) has the molecular formula C12H6Cl2N2O5 and a molecular weight of 329.10 g/mol. Its IUPAC name is 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
PubChem CID107342080
Molecular FormulaC12H6Cl2N2O5
Molecular Weight329.10 g/mol
Exact Mass327.97
IUPAC Name2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid
SMILESO=C(O)c1c(Oc2ncc(Cl)cc2Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H6Cl2N2O5/c13-6-4-7(14)11(15-5-6)21-9-3-1-2-8(16(19)20)10(9)12(17)18/h1-5H,(H,17,18)
InChIKeyIWZZWZVWWVDXOO-UHFFFAOYSA-N
XLogP3.79
TPSA102.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.10
LogP ≤ 53.79
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

2-[(3-methoxy-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342033
2-[(3-cyano-2-pyridinyl)oxy]-6-nitrobenzoic acid
CID 107342012
methyl 2-[(5-chloro-3-nitro-2-pyridinyl)oxy]-6-fluorobenzoate
CID 59849929
2-(5,6-dimethylpyrazin-2-yl)oxy-6-nitrobenzoic acid
CID 107342067
2-[(3-chloro-4-pyridinyl)methoxy]-6-nitrobenzoic acid
CID 107341394
2-[(3-chlorophenyl)methoxy]-6-nitrobenzoic acid
CID 107341341
5-bromo-2-(2-bromo-3-nitrophenoxy)-3-chloropyridine
CID 103583764
2-chloro-6-nitrobenzoic acid
CID 170923318
2-nitro-6-octadecoxybenzoic acid
CID 68844040
2-(2-methylprop-2-enoxy)-6-nitrobenzoic acid
CID 107341177
2-nitro-6-(pyridin-4-ylmethoxy)benzoic acid
CID 107341336
2-chloro-6-(2-fluoro-6-nitrophenoxy)benzoic acid
CID 104831894

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid?
The IUPAC name of 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid (CID 107342080) is 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid.
What is the SMILES notation for 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid?
The canonical SMILES for 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid is O=C(O)c1c(Oc2ncc(Cl)cc2Cl)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid?
The InChIKey is IWZZWZVWWVDXOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N2O5/c13-6-4-7(14)11(15-5-6)21-9-3-1-2-8(16(19)20)10(9)12(17)18/h1-5H,(H,17,18).
What are the key properties of 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid?
2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid has a molecular weight of 329.10 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dichloro-2-pyridinyl)oxy]-6-nitrobenzoic acid is sourced from PubChem (CID 107342080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).