5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile

C13H10N4O2S — CID 61097262

IUPAC5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])cc2)c(C#N)c1C
InChIInChI=1S/C13H10N4O2S/c1-8-9(2)15-16-13(12(8)7-14)20-11-5-3-10(4-6-11)17(18)19/h3-6H,1-2H3
InChIKeySBLBJRDTPYLERI-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.02
Rot. Bonds3

About 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile

5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile (PubChem CID 61097262) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
PubChem CID61097262
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC Name5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
SMILESCc1nnc(Sc2ccc([N+](=O)[O-])cc2)c(C#N)c1C
InChIInChI=1S/C13H10N4O2S/c1-8-9(2)15-16-13(12(8)7-14)20-11-5-3-10(4-6-11)17(18)19/h3-6H,1-2H3
InChIKeySBLBJRDTPYLERI-UHFFFAOYSA-N
XLogP3.02
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.02
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

5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097263
4-(4-cyano-5,6-dimethylpyridazin-3-yl)sulfanylbenzoic acid
CID 80512673
2-(4-bromophenyl)sulfanyl-4,6-dimethyl-5-nitropyridine-3-carbonitrile
CID 2726172
3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 80514161
1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
N,5-dimethyl-6-(4-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80883862
5,6-dimethyl-3-(3-methylbutan-2-ylsulfanyl)pyridazine-4-carbonitrile
CID 107749320
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-5,6-dimethylpyridazine-4-carbonitrile
CID 63538938
5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
CID 71413054
3-(2,5-dimethylpyrazol-3-yl)sulfanyl-5,6-dimethylpyridazine-4-carbonitrile
CID 55071009
2-amino-5,6-dimethyl-4-(4-nitrophenyl)pyridine-3-carbonitrile
CID 4633797
5,6-dimethyl-3-(1-methyltetrazol-5-yl)sulfanylpyridazine-4-carbonitrile
CID 60725779

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
The IUPAC name of 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile (CID 61097262) is 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile.
What is the SMILES notation for 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
The canonical SMILES for 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile is Cc1nnc(Sc2ccc([N+](=O)[O-])cc2)c(C#N)c1C.
What is the InChIKey of 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
The InChIKey is SBLBJRDTPYLERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c1-8-9(2)15-16-13(12(8)7-14)20-11-5-3-10(4-6-11)17(18)19/h3-6H,1-2H3.
What are the key properties of 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile has a molecular weight of 286.32 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile is sourced from PubChem (CID 61097262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).