5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid

C13H11N3O4S — CID 62702127

IUPAC5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid
SMILESCc1nnc(Sc2ccccc2[N+](=O)[O-])c(C(=O)O)c1C
InChIInChI=1S/C13H11N3O4S/c1-7-8(2)14-15-12(11(7)13(17)18)21-10-6-4-3-5-9(10)16(19)20/h3-6H,1-2H3,(H,17,18)
InChIKeyJEKTZPKDFCYLMJ-UHFFFAOYSA-N
MW305.31 g/mol
LogP2.85
Rot. Bonds4

About 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid

5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid (PubChem CID 62702127) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid.

Molecular Properties

Compound Name5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid
PubChem CID62702127
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid
SMILESCc1nnc(Sc2ccccc2[N+](=O)[O-])c(C(=O)O)c1C
InChIInChI=1S/C13H11N3O4S/c1-7-8(2)14-15-12(11(7)13(17)18)21-10-6-4-3-5-9(10)16(19)20/h3-6H,1-2H3,(H,17,18)
InChIKeyJEKTZPKDFCYLMJ-UHFFFAOYSA-N
XLogP2.85
TPSA106.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 52.85
H-Bond Donors ≤ 51
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
3-(2-nitrophenyl)sulfanylpyridine-4-carboxylic acid
CID 114289002
N,5-dimethyl-6-(2-nitrophenyl)sulfanylpyrimidin-4-amine
CID 80884707
2-[4-methyl-2-(2-nitrophenyl)sulfanyl-1,3-thiazol-5-yl]acetic acid
CID 29053781
3-chloro-4-(2-nitrophenyl)sulfanylbenzoic acid
CID 63089661
5-(2-nitrophenyl)sulfanylfuran-2-carboxylic acid
CID 62205515
3,5-bis[(2-nitrophenyl)sulfanyl]-4-phenyl-1,2,4-triazole
CID 5048863
3-chloro-4-(2-nitrophenyl)sulfanyl-1,2,5-thiadiazole
CID 43808370
2-(2-nitrophenyl)sulfanylbutanoic acid
CID 43808907
3,5-dimethyl-4-(2-nitrophenyl)sulfanyl-1-phenylpyrazole
CID 746388
[1,3-dimethyl-5-(2-nitrophenyl)sulfanylpyrazol-4-yl]methanamine
CID 63809067
(1R)-1-[2-(2-nitrophenyl)sulfanylphenyl]ethanol
CID 55240820

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid?
The IUPAC name of 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid (CID 62702127) is 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid.
What is the SMILES notation for 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid?
The canonical SMILES for 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid is Cc1nnc(Sc2ccccc2[N+](=O)[O-])c(C(=O)O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid?
The InChIKey is JEKTZPKDFCYLMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-7-8(2)14-15-12(11(7)13(17)18)21-10-6-4-3-5-9(10)16(19)20/h3-6H,1-2H3,(H,17,18).
What are the key properties of 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid?
5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid has a molecular weight of 305.31 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(2-nitrophenyl)sulfanylpyridazine-4-carboxylic acid is sourced from PubChem (CID 62702127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).