2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid

C12H9N3O5 — CID 107342054

IUPAC2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid
SMILESCc1ccc(Oc2cccc([N+](=O)[O-])c2C(=O)O)nn1
InChIInChI=1S/C12H9N3O5/c1-7-5-6-10(14-13-7)20-9-4-2-3-8(15(18)19)11(9)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyKCVBGQFIQJMIIJ-UHFFFAOYSA-N
MW275.22 g/mol
LogP2.18
Rot. Bonds4

About 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid

2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid (PubChem CID 107342054) has the molecular formula C12H9N3O5 and a molecular weight of 275.22 g/mol. Its IUPAC name is 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid.

Molecular Properties

Compound Name2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid
PubChem CID107342054
Molecular FormulaC12H9N3O5
Molecular Weight275.22 g/mol
Exact Mass275.05
IUPAC Name2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid
SMILESCc1ccc(Oc2cccc([N+](=O)[O-])c2C(=O)O)nn1
InChIInChI=1S/C12H9N3O5/c1-7-5-6-10(14-13-7)20-9-4-2-3-8(15(18)19)11(9)12(16)17/h2-6H,1H3,(H,16,17)
InChIKeyKCVBGQFIQJMIIJ-UHFFFAOYSA-N
XLogP2.18
TPSA115.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.22
LogP ≤ 52.18
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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Frequently Asked Questions

What is the IUPAC name of 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid?
The IUPAC name of 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid (CID 107342054) is 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid.
What is the SMILES notation for 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid?
The canonical SMILES for 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid is Cc1ccc(Oc2cccc([N+](=O)[O-])c2C(=O)O)nn1.
What is the InChIKey of 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid?
The InChIKey is KCVBGQFIQJMIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O5/c1-7-5-6-10(14-13-7)20-9-4-2-3-8(15(18)19)11(9)12(16)17/h2-6H,1H3,(H,16,17).
What are the key properties of 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid?
2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid has a molecular weight of 275.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methylpyridazin-3-yl)oxy-6-nitrobenzoic acid is sourced from PubChem (CID 107342054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).