3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid

C10H10N2O5S — CID 168523008

IUPAC3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(NC(=O)CC#N)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H10N2O5S/c1-6-4-7(12-9(13)2-3-11)10(14)8(5-6)18(15,16)17/h4-5,14H,2H2,1H3,(H,12,13)(H,15,16,17)
InChIKeyGKOGXFZXBQVKSD-UHFFFAOYSA-N
MW270.27 g/mol
LogP0.80
Rot. Bonds3

About 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid

3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid (PubChem CID 168523008) has the molecular formula C10H10N2O5S and a molecular weight of 270.27 g/mol. Its IUPAC name is 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid.

Molecular Properties

Compound Name3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
PubChem CID168523008
Molecular FormulaC10H10N2O5S
Molecular Weight270.27 g/mol
Exact Mass270.03
IUPAC Name3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid
SMILESCc1cc(NC(=O)CC#N)c(O)c(S(=O)(=O)O)c1
InChIInChI=1S/C10H10N2O5S/c1-6-4-7(12-9(13)2-3-11)10(14)8(5-6)18(15,16)17/h4-5,14H,2H2,1H3,(H,12,13)(H,15,16,17)
InChIKeyGKOGXFZXBQVKSD-UHFFFAOYSA-N
XLogP0.80
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-acetyl-2-hydroxy-5-methylphenyl)-2-cyanoacetamide
CID 168520579
2-cyano-N-(4-methyl-2-methylsulfonylphenyl)acetamide
CID 168523802
4-[(2-cyanoacetyl)amino]-3-methylbenzenesulfonic acid
CID 168524082
2-cyano-N-(2,5-dimethylphenyl)acetamide
CID 2360619
8-[(2-cyanoacetyl)amino]naphthalene-1-sulfonic acid
CID 168524341
N-[3-(benzotriazol-2-yl)-2-hydroxy-5-methylphenyl]-2-cyanoacetamide
CID 168521196
2-cyano-N-(2,6-difluoro-4-methylphenyl)acetamide
CID 168521532
2-cyano-N-[4-methyl-2-[(4-methylphenyl)diazenyl]phenyl]acetamide
CID 168521733
4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
CID 168524118
2-cyano-N-(2-methyl-5-sulfamoylphenyl)acetamide
CID 168521039
N-[2-(tert-butylsulfamoyl)phenyl]-2-cyanoacetamide
CID 168521035
N-[2-[(2-cyanoacetyl)amino]-4-methylphenyl]benzamide
CID 168521332

Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid?
The IUPAC name of 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid (CID 168523008) is 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid.
What is the SMILES notation for 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid?
The canonical SMILES for 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid is Cc1cc(NC(=O)CC#N)c(O)c(S(=O)(=O)O)c1.
What is the InChIKey of 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid?
The InChIKey is GKOGXFZXBQVKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O5S/c1-6-4-7(12-9(13)2-3-11)10(14)8(5-6)18(15,16)17/h4-5,14H,2H2,1H3,(H,12,13)(H,15,16,17).
What are the key properties of 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid?
3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid has a molecular weight of 270.27 g/mol, XLogP of 0.80, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyanoacetyl)amino]-2-hydroxy-5-methylbenzenesulfonic acid is sourced from PubChem (CID 168523008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).