5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid

C11H5Cl2N3O5 — CID 107077783

IUPAC5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2cc(Cl)nnc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H5Cl2N3O5/c12-9-4-8(10(13)15-14-9)21-5-1-2-7(16(19)20)6(3-5)11(17)18/h1-4H,(H,17,18)
InChIKeyAINOCGRSRSNPLM-UHFFFAOYSA-N
MW330.08 g/mol
LogP3.18
Rot. Bonds4

About 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid

5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid (PubChem CID 107077783) has the molecular formula C11H5Cl2N3O5 and a molecular weight of 330.08 g/mol. Its IUPAC name is 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
PubChem CID107077783
Molecular FormulaC11H5Cl2N3O5
Molecular Weight330.08 g/mol
Exact Mass328.96
IUPAC Name5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid
SMILESO=C(O)c1cc(Oc2cc(Cl)nnc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H5Cl2N3O5/c12-9-4-8(10(13)15-14-9)21-5-1-2-7(16(19)20)6(3-5)11(17)18/h1-4H,(H,17,18)
InChIKeyAINOCGRSRSNPLM-UHFFFAOYSA-N
XLogP3.18
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.08
LogP ≤ 53.18
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

5-[(3-chloro-4-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077869
5-(2-chloro-4-methylphenoxy)-2-nitrobenzoic acid
CID 18336652
5-(4-chloro-2-methylphenoxy)-2-nitrobenzoic acid
CID 29302699
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-[(5-chloro-6-oxo-1H-pyrimidin-4-yl)oxy]-2-nitrobenzoic acid
CID 107077957
5-[(4-cyano-3-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077781
5-[(3-bromo-5-chloro-2-pyridinyl)oxy]-2-nitrobenzoic acid
CID 107077846
CID 91046691
CID 91046691
5-[2-chloro-4-(trifluoromethyl)phenoxy]-2-nitrobenzoic acid;N-methylmethanamine
CID 12960256
5-(6-chloroquinolin-2-yl)oxy-2-nitrobenzoic acid
CID 13337869
5-(3-iodophenoxy)-2-nitrobenzoic acid
CID 43216913

Frequently Asked Questions

What is the IUPAC name of 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid?
The IUPAC name of 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid (CID 107077783) is 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid.
What is the SMILES notation for 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid?
The canonical SMILES for 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid is O=C(O)c1cc(Oc2cc(Cl)nnc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid?
The InChIKey is AINOCGRSRSNPLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2N3O5/c12-9-4-8(10(13)15-14-9)21-5-1-2-7(16(19)20)6(3-5)11(17)18/h1-4H,(H,17,18).
What are the key properties of 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid?
5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid has a molecular weight of 330.08 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,6-dichloropyridazin-4-yl)oxy-2-nitrobenzoic acid is sourced from PubChem (CID 107077783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).