4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid

C9H7N3O6S — CID 168524152

IUPAC4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
SMILESN#CCC(=O)Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O6S/c10-4-3-9(13)11-6-1-2-8(19(16,17)18)7(5-6)12(14)15/h1-2,5H,3H2,(H,11,13)(H,16,17,18)
InChIKeyITPAQOLRQHHONN-UHFFFAOYSA-N
MW285.24 g/mol
LogP0.69
Rot. Bonds4

About 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid

4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid (PubChem CID 168524152) has the molecular formula C9H7N3O6S and a molecular weight of 285.24 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
PubChem CID168524152
Molecular FormulaC9H7N3O6S
Molecular Weight285.24 g/mol
Exact Mass285.01
IUPAC Name4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid
SMILESN#CCC(=O)Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1
InChIInChI=1S/C9H7N3O6S/c10-4-3-9(13)11-6-1-2-8(19(16,17)18)7(5-6)12(14)15/h1-2,5H,3H2,(H,11,13)(H,16,17,18)
InChIKeyITPAQOLRQHHONN-UHFFFAOYSA-N
XLogP0.69
TPSA150.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 50.69
H-Bond Donors ≤ 52
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzenesulfonyl)-3-nitrophenyl]-2-cyanoacetamide
CID 168520949
2-cyano-N-(4-iodo-3-nitrophenyl)acetamide
CID 168520377
2-cyano-N-[4-[(2-cyanoacetyl)amino]phenyl]acetamide
CID 5143928
N-(4-chloro-3-nitrophenyl)-3-[(2-cyanoacetyl)hydrazinylidene]butanamide
CID 4000024
5-[(2-cyanoacetyl)amino]-2-[2-(4-sulfophenyl)ethenyl]benzenesulfonic acid
CID 168523064
4-[[(E)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]amino]-2-nitrobenzenesulfonic acid
CID 168566831
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
potassium;3-[(2-cyanoacetyl)amino]benzenesulfonic acid;hydride
CID 173377668
N,N'-bis(4-chloro-3-nitrophenyl)butanediamide
CID 3339507
2-cyano-N-(3,4-dimethylphenyl)acetamide
CID 2345033
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid?
The IUPAC name of 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid (CID 168524152) is 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid is N#CCC(=O)Nc1ccc(S(=O)(=O)O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid?
The InChIKey is ITPAQOLRQHHONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O6S/c10-4-3-9(13)11-6-1-2-8(19(16,17)18)7(5-6)12(14)15/h1-2,5H,3H2,(H,11,13)(H,16,17,18).
What are the key properties of 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid?
4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid has a molecular weight of 285.24 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]-2-nitrobenzenesulfonic acid is sourced from PubChem (CID 168524152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).