3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid

C11H11NO4S — CID 134320741

IUPAC3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid
SMILESC=CC(=O)CNC1C#CC=CC(S(=O)(=O)O)=C1
InChIInChI=1S/C11H11NO4S/c1-2-10(13)8-12-9-5-3-4-6-11(7-9)17(14,15)16/h2,4,6-7,9,12H,1,8H2,(H,14,15,16)
InChIKeyKQZUQRXNVGIXFE-UHFFFAOYSA-N
MW253.28 g/mol
LogP0.04
Rot. Bonds5

About 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid

3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid (PubChem CID 134320741) has the molecular formula C11H11NO4S and a molecular weight of 253.28 g/mol. Its IUPAC name is 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid.

Molecular Properties

Compound Name3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid
PubChem CID134320741
Molecular FormulaC11H11NO4S
Molecular Weight253.28 g/mol
Exact Mass253.04
IUPAC Name3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid
SMILESC=CC(=O)CNC1C#CC=CC(S(=O)(=O)O)=C1
InChIInChI=1S/C11H11NO4S/c1-2-10(13)8-12-9-5-3-4-6-11(7-9)17(14,15)16/h2,4,6-7,9,12H,1,8H2,(H,14,15,16)
InChIKeyKQZUQRXNVGIXFE-UHFFFAOYSA-N
XLogP0.04
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-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 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid?
The IUPAC name of 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid (CID 134320741) is 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid.
What is the SMILES notation for 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid?
The canonical SMILES for 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid is C=CC(=O)CNC1C#CC=CC(S(=O)(=O)O)=C1.
What is the InChIKey of 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid?
The InChIKey is KQZUQRXNVGIXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4S/c1-2-10(13)8-12-9-5-3-4-6-11(7-9)17(14,15)16/h2,4,6-7,9,12H,1,8H2,(H,14,15,16).
What are the key properties of 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid?
3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid has a molecular weight of 253.28 g/mol, XLogP of 0.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-oxobut-3-enylamino)cyclohepta-1,6-dien-4-yne-1-sulfonic acid is sourced from PubChem (CID 134320741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).