But-3-ynyl 3-(methylcarbamoyl)benzoate

C13H13NO3 — CID 71988249

IUPACbut-3-ynyl 3-(methylcarbamoyl)benzoate
SMILESCNC(=O)C1=CC(=CC=C1)C(=O)OCCC#C
InChIInChI=1S/C13H13NO3/c1-3-4-8-17-13(16)11-7-5-6-10(9-11)12(15)14-2/h1,5-7,9H,4,8H2,2H3,(H,14,15)
InChIKeyXEFRFOKVPITOQL-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.60
Rot. Bonds5

About But-3-ynyl 3-(methylcarbamoyl)benzoate

But-3-ynyl 3-(methylcarbamoyl)benzoate (PubChem CID 71988249) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is but-3-ynyl 3-(methylcarbamoyl)benzoate.

Molecular Properties

Compound NameBut-3-ynyl 3-(methylcarbamoyl)benzoate
PubChem CID71988249
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Namebut-3-ynyl 3-(methylcarbamoyl)benzoate
SMILESCNC(=O)C1=CC(=CC=C1)C(=O)OCCC#C
InChIInChI=1S/C13H13NO3/c1-3-4-8-17-13(16)11-7-5-6-10(9-11)12(15)14-2/h1,5-7,9H,4,8H2,2H3,(H,14,15)
InChIKeyXEFRFOKVPITOQL-UHFFFAOYSA-N
XLogP1.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity329

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze But-3-ynyl 3-(methylcarbamoyl)benzoate 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 But-3-ynyl 3-(methylcarbamoyl)benzoate?
The IUPAC name of But-3-ynyl 3-(methylcarbamoyl)benzoate (CID 71988249) is but-3-ynyl 3-(methylcarbamoyl)benzoate.
What is the SMILES notation for But-3-ynyl 3-(methylcarbamoyl)benzoate?
The canonical SMILES for But-3-ynyl 3-(methylcarbamoyl)benzoate is CNC(=O)C1=CC(=CC=C1)C(=O)OCCC#C.
What is the InChIKey of But-3-ynyl 3-(methylcarbamoyl)benzoate?
The InChIKey is XEFRFOKVPITOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-3-4-8-17-13(16)11-7-5-6-10(9-11)12(15)14-2/h1,5-7,9H,4,8H2,2H3,(H,14,15).
What are the key properties of But-3-ynyl 3-(methylcarbamoyl)benzoate?
But-3-ynyl 3-(methylcarbamoyl)benzoate has a molecular weight of 231.25 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for But-3-ynyl 3-(methylcarbamoyl)benzoate is sourced from PubChem (CID 71988249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).