3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile

C12H8N4O4 — CID 103201652

IUPAC3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
SMILESCOc1ccc(Oc2nnccc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O4/c1-19-11-3-2-9(6-10(11)16(17)18)20-12-8(7-13)4-5-14-15-12/h2-6H,1H3
InChIKeyVFYRRDXLNCIOEH-UHFFFAOYSA-N
MW272.22 g/mol
LogP2.06
Rot. Bonds4

About 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile

3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile (PubChem CID 103201652) has the molecular formula C12H8N4O4 and a molecular weight of 272.22 g/mol. Its IUPAC name is 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
PubChem CID103201652
Molecular FormulaC12H8N4O4
Molecular Weight272.22 g/mol
Exact Mass272.05
IUPAC Name3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
SMILESCOc1ccc(Oc2nnccc2C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O4/c1-19-11-3-2-9(6-10(11)16(17)18)20-12-8(7-13)4-5-14-15-12/h2-6H,1H3
InChIKeyVFYRRDXLNCIOEH-UHFFFAOYSA-N
XLogP2.06
TPSA111.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(4-ethyl-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510784
4-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201670
2-(4-methoxy-3-nitrophenoxy)-5-methylbenzonitrile
CID 107928276
3-(4-methoxy-3-nitrophenoxy)pyridine-2-carbonitrile
CID 103201672
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510977
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
CID 114416620
3-bromo-5-(4-methoxy-3-nitrophenoxy)benzonitrile
CID 103201676
3-(2-amino-5-methoxyphenoxy)pyridazine-4-carbonitrile
CID 102702927
2-chloro-3-(4-methoxy-3-nitrophenoxy)-5,6-dimethylpyrazine
CID 103201617
3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile
CID 80510996
4-(4-methoxy-3-nitrophenoxy)benzoic acid
CID 103201557

Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile?
The IUPAC name of 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile (CID 103201652) is 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile is COc1ccc(Oc2nnccc2C#N)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile?
The InChIKey is VFYRRDXLNCIOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O4/c1-19-11-3-2-9(6-10(11)16(17)18)20-12-8(7-13)4-5-14-15-12/h2-6H,1H3.
What are the key properties of 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile?
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile has a molecular weight of 272.22 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile is sourced from PubChem (CID 103201652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).