4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid

C13H10N2O5S — CID 168524118

IUPAC4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
SMILESN#CCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H10N2O5S/c14-6-5-12(17)15-13-9-4-2-1-3-8(9)11(7-10(13)16)21(18,19)20/h1-4,7,16H,5H2,(H,15,17)(H,18,19,20)
InChIKeyXKKDETLGBKMTCX-UHFFFAOYSA-N
MW306.30 g/mol
LogP1.64
Rot. Bonds3

About 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid

4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid (PubChem CID 168524118) has the molecular formula C13H10N2O5S and a molecular weight of 306.30 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
PubChem CID168524118
Molecular FormulaC13H10N2O5S
Molecular Weight306.30 g/mol
Exact Mass306.03
IUPAC Name4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid
SMILESN#CCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12
InChIInChI=1S/C13H10N2O5S/c14-6-5-12(17)15-13-9-4-2-1-3-8(9)11(7-10(13)16)21(18,19)20/h1-4,7,16H,5H2,(H,15,17)(H,18,19,20)
InChIKeyXKKDETLGBKMTCX-UHFFFAOYSA-N
XLogP1.64
TPSA127.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.30
LogP ≤ 51.64
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'}

Analyze 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid?
The IUPAC name of 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid (CID 168524118) is 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid is N#CCC(=O)Nc1c(O)cc(S(=O)(=O)O)c2ccccc12.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid?
The InChIKey is XKKDETLGBKMTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O5S/c14-6-5-12(17)15-13-9-4-2-1-3-8(9)11(7-10(13)16)21(18,19)20/h1-4,7,16H,5H2,(H,15,17)(H,18,19,20).
What are the key properties of 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid?
4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid has a molecular weight of 306.30 g/mol, XLogP of 1.64, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]-3-hydroxynaphthalene-1-sulfonic acid is sourced from PubChem (CID 168524118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).