2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid

C9H8N4O4S — CID 139142208

IUPAC2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
SMILESN#C/C(=N/Nc1ccccc1S(=O)(=O)O)C(N)=O
InChIInChI=1S/C9H8N4O4S/c10-5-7(9(11)14)13-12-6-3-1-2-4-8(6)18(15,16)17/h1-4,12H,(H2,11,14)(H,15,16,17)/b13-7-
InChIKeyNGAAAQRBHWKQIQ-QPEQYQDCSA-N
MW268.25 g/mol
LogP-0.29
Rot. Bonds4

About 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid

2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid (PubChem CID 139142208) has the molecular formula C9H8N4O4S and a molecular weight of 268.25 g/mol. Its IUPAC name is 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid.

Molecular Properties

Compound Name2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
PubChem CID139142208
Molecular FormulaC9H8N4O4S
Molecular Weight268.25 g/mol
Exact Mass268.03
IUPAC Name2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid
SMILESN#C/C(=N/Nc1ccccc1S(=O)(=O)O)C(N)=O
InChIInChI=1S/C9H8N4O4S/c10-5-7(9(11)14)13-12-6-3-1-2-4-8(6)18(15,16)17/h1-4,12H,(H2,11,14)(H,15,16,17)/b13-7-
InChIKeyNGAAAQRBHWKQIQ-QPEQYQDCSA-N
XLogP-0.29
TPSA145.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.25
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
The IUPAC name of 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid (CID 139142208) is 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid.
What is the SMILES notation for 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
The canonical SMILES for 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid is N#C/C(=N/Nc1ccccc1S(=O)(=O)O)C(N)=O.
What is the InChIKey of 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
The InChIKey is NGAAAQRBHWKQIQ-QPEQYQDCSA-N. The full InChI is InChI=1S/C9H8N4O4S/c10-5-7(9(11)14)13-12-6-3-1-2-4-8(6)18(15,16)17/h1-4,12H,(H2,11,14)(H,15,16,17)/b13-7-.
What are the key properties of 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid?
2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid has a molecular weight of 268.25 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-(2-amino-1-cyano-2-oxoethylidene)hydrazinyl]benzenesulfonic acid is sourced from PubChem (CID 139142208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).