N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide

C13H13NO3 — CID 176529618

IUPACN-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide
SMILESC=CC1(NC(=O)C2=CC(=C=O)C=CO2)CCC1
InChIInChI=1S/C13H13NO3/c1-2-13(5-3-6-13)14-12(16)11-8-10(9-15)4-7-17-11/h2,4,7-8H,1,3,5-6H2,(H,14,16)
InChIKeyZCZUCESOIGYXOE-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.40
Rot. Bonds3

About N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide

N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide (PubChem CID 176529618) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide.

Molecular Properties

Compound NameN-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide
PubChem CID176529618
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC NameN-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide
SMILESC=CC1(NC(=O)C2=CC(=C=O)C=CO2)CCC1
InChIInChI=1S/C13H13NO3/c1-2-13(5-3-6-13)14-12(16)11-8-10(9-15)4-7-17-11/h2,4,7-8H,1,3,5-6H2,(H,14,16)
InChIKeyZCZUCESOIGYXOE-UHFFFAOYSA-N
XLogP1.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide?
The IUPAC name of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide (CID 176529618) is N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide.
What is the SMILES notation for N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide?
The canonical SMILES for N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide is C=CC1(NC(=O)C2=CC(=C=O)C=CO2)CCC1.
What is the InChIKey of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide?
The InChIKey is ZCZUCESOIGYXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-2-13(5-3-6-13)14-12(16)11-8-10(9-15)4-7-17-11/h2,4,7-8H,1,3,5-6H2,(H,14,16).
What are the key properties of N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide?
N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide has a molecular weight of 231.25 g/mol, XLogP of 1.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethenylcyclobutyl)-4-(oxomethylidene)pyran-2-carboxamide is sourced from PubChem (CID 176529618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).