4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid

C12H11N3O4S — CID 168544223

IUPAC4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
SMILESCOc1cc(NC=C(C#N)C#N)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C12H11N3O4S/c1-8-3-12(20(16,17)18)11(19-2)4-10(8)15-7-9(5-13)6-14/h3-4,7,15H,1-2H3,(H,16,17,18)
InChIKeyZKIZGAKNWUFXRX-UHFFFAOYSA-N
MW293.30 g/mol
LogP1.59
Rot. Bonds4

About 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid

4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid (PubChem CID 168544223) has the molecular formula C12H11N3O4S and a molecular weight of 293.30 g/mol. Its IUPAC name is 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
PubChem CID168544223
Molecular FormulaC12H11N3O4S
Molecular Weight293.30 g/mol
Exact Mass293.05
IUPAC Name4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid
SMILESCOc1cc(NC=C(C#N)C#N)c(C)cc1S(=O)(=O)O
InChIInChI=1S/C12H11N3O4S/c1-8-3-12(20(16,17)18)11(19-2)4-10(8)15-7-9(5-13)6-14/h3-4,7,15H,1-2H3,(H,16,17,18)
InChIKeyZKIZGAKNWUFXRX-UHFFFAOYSA-N
XLogP1.59
TPSA123.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.30
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4,5-trimethylanilino)methylidene]propanedinitrile
CID 168543102
[2-(2,2-dicyanoethenyl)-5-methoxy-4-sulfophenyl]-trimethylazanium
CID 101028619
2-[(2,5-dichloro-4-methoxyanilino)methylidene]propanedinitrile
CID 168545306
4-(2,2-dicyanoethenylamino)-5-iodo-2-methoxybenzoic acid
CID 168543006
methyl 4-(2,2-dicyanoethenylamino)-3-methoxybenzoate
CID 117063903
2-[(2-chloro-4,5-dimethylanilino)methylidene]propanedinitrile
CID 168541587
2-[[5-fluoro-2-methyl-4-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 168544868
methyl 3-(2,2-dicyanoethenylamino)-4-hydroxy-5-methoxybenzoate
CID 168543713
N-[2-(2,2-dicyanoethenylamino)-4-methoxyphenyl]methanesulfonamide
CID 168545331
methyl 4-chloro-3-(2,2-dicyanoethenylamino)-5-methoxybenzoate
CID 168542745
2-[[2,4-dimethoxy-5-(trifluoromethyl)anilino]methylidene]propanedinitrile
CID 168544498
2-chloro-5-(4-chlorophenoxy)-4-(2,2-dicyanoethenylamino)benzenesulfonic acid
CID 168544216

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid?
The IUPAC name of 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid (CID 168544223) is 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid.
What is the SMILES notation for 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid?
The canonical SMILES for 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid is COc1cc(NC=C(C#N)C#N)c(C)cc1S(=O)(=O)O.
What is the InChIKey of 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid?
The InChIKey is ZKIZGAKNWUFXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O4S/c1-8-3-12(20(16,17)18)11(19-2)4-10(8)15-7-9(5-13)6-14/h3-4,7,15H,1-2H3,(H,16,17,18).
What are the key properties of 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid?
4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid has a molecular weight of 293.30 g/mol, XLogP of 1.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-dicyanoethenylamino)-2-methoxy-5-methylbenzenesulfonic acid is sourced from PubChem (CID 168544223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).