3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile

C12H8N4O3 — CID 80510977

IUPAC3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
SMILESCc1c(Oc2nnccc2C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O3/c1-8-10(16(17)18)3-2-4-11(8)19-12-9(7-13)5-6-14-15-12/h2-6H,1H3
InChIKeyOPYWNJAVUKOXLG-UHFFFAOYSA-N
MW256.22 g/mol
LogP2.36
Rot. Bonds3

About 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile

3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile (PubChem CID 80510977) has the molecular formula C12H8N4O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
PubChem CID80510977
Molecular FormulaC12H8N4O3
Molecular Weight256.22 g/mol
Exact Mass256.06
IUPAC Name3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile
SMILESCc1c(Oc2nnccc2C#N)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H8N4O3/c1-8-10(16(17)18)3-2-4-11(8)19-12-9(7-13)5-6-14-15-12/h2-6H,1H3
InChIKeyOPYWNJAVUKOXLG-UHFFFAOYSA-N
XLogP2.36
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 52.36
H-Bond Donors ≤ 50
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

3-(3-hydroxy-2-methylphenoxy)pyridazine-4-carbonitrile
CID 80516417
3-(2-fluoro-5-methyl-4-nitrophenoxy)pyridazine-4-carbonitrile
CID 114416620
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carboximidamide
CID 80514173
3-(4-ethyl-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 80510784
3-(4-methoxy-3-nitrophenoxy)pyridazine-4-carbonitrile
CID 103201652
3-(4-bromo-5-fluoro-2-nitrophenoxy)pyridazine-4-carbonitrile
CID 103483234
3-(2,3-dichlorophenoxy)pyridazine-4-carbonitrile
CID 80510176
3-(2-chlorophenoxy)pyridazine-4-carbonitrile
CID 80510196
3-(4-methylsulfonylphenoxy)pyridazine-4-carbonitrile
CID 80510996
2-[(2-methyl-3-nitrophenoxy)methyl]benzonitrile
CID 47214179
3-(2-methylsulfanylphenoxy)pyridazine-4-carbonitrile
CID 80510912
5-methyl-6-(2-methyl-3-nitrophenoxy)pyrimidin-4-amine
CID 80875823

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile?
The IUPAC name of 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile (CID 80510977) is 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile.
What is the SMILES notation for 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile?
The canonical SMILES for 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile is Cc1c(Oc2nnccc2C#N)cccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile?
The InChIKey is OPYWNJAVUKOXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N4O3/c1-8-10(16(17)18)3-2-4-11(8)19-12-9(7-13)5-6-14-15-12/h2-6H,1H3.
What are the key properties of 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile?
3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile has a molecular weight of 256.22 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-3-nitrophenoxy)pyridazine-4-carbonitrile is sourced from PubChem (CID 80510977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).