3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile

C11H6N4O2S — CID 80514161

IUPAC3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6N4O2S/c12-7-8-5-6-13-14-11(8)18-10-3-1-9(2-4-10)15(16)17/h1-6H
InChIKeyWJKVFQVNUHWWQN-UHFFFAOYSA-N
MW258.26 g/mol
LogP2.41
Rot. Bonds3

About 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile

3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile (PubChem CID 80514161) has the molecular formula C11H6N4O2S and a molecular weight of 258.26 g/mol. Its IUPAC name is 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
PubChem CID80514161
Molecular FormulaC11H6N4O2S
Molecular Weight258.26 g/mol
Exact Mass258.02
IUPAC Name3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
SMILESN#Cc1ccnnc1Sc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H6N4O2S/c12-7-8-5-6-13-14-11(8)18-10-3-1-9(2-4-10)15(16)17/h1-6H
InChIKeyWJKVFQVNUHWWQN-UHFFFAOYSA-N
XLogP2.41
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.26
LogP ≤ 52.41
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

1-nitro-4-(4-nitrophenyl)sulfanylbenzene
CID 14655
5,6-dimethyl-3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile
CID 61097262
5-formyl-2-(4-nitrophenyl)sulfanylpyridine-3-carbonitrile
CID 71413054
2-chloro-4-(4-nitrophenyl)sulfanylbenzonitrile
CID 62948505
3-(4,6-diaminopyrimidin-2-yl)sulfanylpyridazine-4-carbonitrile
CID 80514139
3-(2,5-dimethylphenyl)sulfanylpyridazine-4-carbonitrile
CID 80514160
3-(2-methylfuran-3-yl)sulfanylpyridazine-4-carbonitrile
CID 107780096
1-[4-(4-bromophenyl)sulfanylphenyl]sulfanyl-4-nitrobenzene
CID 11774413
3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]pyridazine-4-carbonitrile
CID 106922431
[4-(4-nitrophenyl)sulfanylphenyl]methanol
CID 63835646
5-methoxy-2-(4-nitrophenyl)sulfanylbenzonitrile
CID 91878918
2-(4-chlorophenyl)sulfanyl-5-nitrobenzonitrile
CID 706763

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile (CID 80514161) is 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile is N#Cc1ccnnc1Sc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
The InChIKey is WJKVFQVNUHWWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6N4O2S/c12-7-8-5-6-13-14-11(8)18-10-3-1-9(2-4-10)15(16)17/h1-6H.
What are the key properties of 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile?
3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile has a molecular weight of 258.26 g/mol, XLogP of 2.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)sulfanylpyridazine-4-carbonitrile is sourced from PubChem (CID 80514161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).