3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid

C15H8N4O4S — CID 168610574

IUPAC3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
SMILESN#CC(C#N)=C(C#N)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C15H8N4O4S/c16-6-9(7-17)12(8-18)19-15-11-4-2-1-3-10(11)14(5-13(15)20)24(21,22)23/h1-5,19-20H,(H,21,22,23)
InChIKeyCGFHNZURBGCNPX-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.03
Rot. Bonds3

About 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid

3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid (PubChem CID 168610574) has the molecular formula C15H8N4O4S and a molecular weight of 340.32 g/mol. Its IUPAC name is 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid.

Molecular Properties

Compound Name3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
PubChem CID168610574
Molecular FormulaC15H8N4O4S
Molecular Weight340.32 g/mol
Exact Mass340.03
IUPAC Name3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid
SMILESN#CC(C#N)=C(C#N)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C15H8N4O4S/c16-6-9(7-17)12(8-18)19-15-11-4-2-1-3-10(11)14(5-13(15)20)24(21,22)23/h1-5,19-20H,(H,21,22,23)
InChIKeyCGFHNZURBGCNPX-UHFFFAOYSA-N
XLogP2.03
TPSA158.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 168524118
4-(2-chloropropanoylamino)-3-hydroxynaphthalene-1-sulfonic acid
CID 18877404
4-(2-aminoethylamino)-3-hydroxynaphthalene-1-sulfonic acid
CID 44719976
4-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]-3-hydroxynaphthalene-1-sulfonic acid
CID 172980133
3-hydroxy-4-[[4-[[2-[4-[(2-hydroxy-4-sulfonaphthalen-1-yl)carbamoyl]-2-methylanilino]-2-oxoacetyl]amino]-3-methylbenzoyl]amino]naphthalene-1-sulfonic acid
CID 88689807
3-cyano-4-hydroxynaphthalene-1-sulfonic acid
CID 154164129
3-(1,2,2-tricyanoethenylamino)-5,6,7,8-tetrahydronaphthalene-2-sulfonic acid
CID 168609430
4-[[7-[(8Z)-1,6-dihydroxy-8-[[(2-hydroxy-4-sulfonaphthalen-1-yl)amino]methylidene]-3-methyl-7-oxo-5-propan-2-ylnaphthalen-2-yl]-3,8-dihydroxy-6-methyl-2-oxo-4-propan-2-ylnaphthalen-1-ylidene]methylamino]-3-hydroxynaphthalene-1-sulfonic acid
CID 176732788
4-hydroxynaphthalene-1-sulfonic acid
CID 6791
3-hydroxy-4-(iodoamino)-7-nitronaphthalene-1-sulfonic acid
CID 142275400
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

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid?
The IUPAC name of 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid (CID 168610574) is 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid.
What is the SMILES notation for 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid?
The canonical SMILES for 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid is N#CC(C#N)=C(C#N)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid?
The InChIKey is CGFHNZURBGCNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8N4O4S/c16-6-9(7-17)12(8-18)19-15-11-4-2-1-3-10(11)14(5-13(15)20)24(21,22)23/h1-5,19-20H,(H,21,22,23).
What are the key properties of 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid?
3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid has a molecular weight of 340.32 g/mol, XLogP of 2.03, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-(1,2,2-tricyanoethenylamino)naphthalene-1-sulfonic acid is sourced from PubChem (CID 168610574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).