3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile

C13H9BrN4O3 — CID 65430168

IUPAC3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccc(Br)cc2[N+](=O)[O-])c(C#N)c1C
InChIInChI=1S/C13H9BrN4O3/c1-7-8(2)16-17-13(10(7)6-15)21-12-4-3-9(14)5-11(12)18(19)20/h3-5H,1-2H3
InChIKeyQCEBMHMWUZUVTR-UHFFFAOYSA-N
MW349.14 g/mol
LogP3.43
Rot. Bonds3

About 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile

3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 65430168) has the molecular formula C13H9BrN4O3 and a molecular weight of 349.14 g/mol. Its IUPAC name is 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID65430168
Molecular FormulaC13H9BrN4O3
Molecular Weight349.14 g/mol
Exact Mass347.99
IUPAC Name3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Oc2ccc(Br)cc2[N+](=O)[O-])c(C#N)c1C
InChIInChI=1S/C13H9BrN4O3/c1-7-8(2)16-17-13(10(7)6-15)21-12-4-3-9(14)5-11(12)18(19)20/h3-5H,1-2H3
InChIKeyQCEBMHMWUZUVTR-UHFFFAOYSA-N
XLogP3.43
TPSA101.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.14
LogP ≤ 53.43
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

5-bromo-2-(4-bromo-2-nitrophenoxy)benzonitrile
CID 114891071
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-nitropyridine
CID 65430932
6-(4-bromo-2-nitrophenoxy)-2,5-dimethylpyrimidin-4-amine
CID 80876605
2-bromo-5-(4-bromo-2-nitrophenoxy)-1,3-dimethylbenzene
CID 107724090
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
6-(4-bromo-2-nitrophenoxy)-5-nitropyridin-2-amine
CID 80862579
5-bromo-2-(4-bromo-2-nitrophenoxy)-3-chloropyridine
CID 103583721
3-(4-bromo-2-nitrophenoxy)-4-chloro-1,2,5-thiadiazole
CID 65429782
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(4-bromo-2-nitrophenoxy)-5-chloro-1,3-dimethylbenzene
CID 63463836
3-(3,4-dimethylphenoxy)-5,6-dimethylpyridazine-4-carbonitrile
CID 60725799
6-(4-bromo-2-nitrophenoxy)-2-methylpyrimidin-4-amine
CID 80876831

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile (CID 65430168) is 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Oc2ccc(Br)cc2[N+](=O)[O-])c(C#N)c1C.
What is the InChIKey of 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is QCEBMHMWUZUVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrN4O3/c1-7-8(2)16-17-13(10(7)6-15)21-12-4-3-9(14)5-11(12)18(19)20/h3-5H,1-2H3.
What are the key properties of 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile?
3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 349.14 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-nitrophenoxy)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 65430168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).