3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

C15H12N4O3S — CID 168609430

IUPAC3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc2c(cc1S(=O)(=O)O)CCCC2
InChIInChI=1S/C15H12N4O3S/c16-7-12(8-17)14(9-18)19-13-5-10-3-1-2-4-11(10)6-15(13)23(20,21)22/h5-6,19H,1-4H2,(H,20,21,22)
InChIKeyCZRDNCVIYBYQJR-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.05
Rot. Bonds3

About 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid

3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (PubChem CID 168609430) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.

Molecular Properties

Compound Name3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
PubChem CID168609430
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
SMILESN#CC(C#N)=C(C#N)Nc1cc2c(cc1S(=O)(=O)O)CCCC2
InChIInChI=1S/C15H12N4O3S/c16-7-12(8-17)14(9-18)19-13-5-10-3-1-2-4-11(10)6-15(13)23(20,21)22/h5-6,19H,1-4H2,(H,20,21,22)
InChIKeyCZRDNCVIYBYQJR-UHFFFAOYSA-N
XLogP2.05
TPSA137.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.05
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

5-(4-tert-butylphenyl)sulfanyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonic acid
CID 168609367
5-sulfo-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168606623
3-amino-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 12710316
2-[2-(4-methylpiperazin-1-yl)sulfonylanilino]ethene-1,1,2-tricarbonitrile
CID 168608403
2-[2-(difluoromethylsulfonyl)-4-fluoroanilino]ethene-1,1,2-tricarbonitrile
CID 168610201
N,N-dicyclohexyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168609371
2-(4-methylsulfonyl-3-pyrrolidin-1-ylanilino)ethene-1,1,2-tricarbonitrile
CID 168609719
2-(3,5-dimethylanilino)ethene-1,1,2-tricarbonitrile
CID 613553
N-(6-cyano-2,3-dihydro-1H-inden-5-yl)acetamide
CID 10536029
N-ethyl-N-phenyl-2-(1,2,2-tricyanoethenylamino)benzenesulfonamide
CID 168610908
2-(2-methoxy-5-piperidin-1-ylsulfonylanilino)ethene-1,1,2-tricarbonitrile
CID 168608663
methyl 5-methylsulfonyl-2-(1,2,2-tricyanoethenylamino)benzoate
CID 168609751

Frequently Asked Questions

What is the IUPAC name of 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The IUPAC name of 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid (CID 168609430) is 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid.
What is the SMILES notation for 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The canonical SMILES for 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is N#CC(C#N)=C(C#N)Nc1cc2c(cc1S(=O)(=O)O)CCCC2.
What is the InChIKey of 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
The InChIKey is CZRDNCVIYBYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c16-7-12(8-17)14(9-18)19-13-5-10-3-1-2-4-11(10)6-15(13)23(20,21)22/h5-6,19H,1-4H2,(H,20,21,22).
What are the key properties of 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid?
3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid has a molecular weight of 328.35 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid is sourced from PubChem (CID 168609430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).