1-but-2-ynoyl-N-methylazetidine-3-carboxamide

C9H12N2O2 — CID 126993671

IUPAC1-but-2-ynoyl-N-methylazetidine-3-carboxamide
SMILESCC#CC(=O)N1CC(C(=O)NC)C1
InChIInChI=1S/C9H12N2O2/c1-3-4-8(12)11-5-7(6-11)9(13)10-2/h7H,5-6H2,1-2H3,(H,10,13)
InChIKeyLENGZIGAGAPTJU-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.79
Rot. Bonds1

About 1-but-2-ynoyl-N-methylazetidine-3-carboxamide

1-but-2-ynoyl-N-methylazetidine-3-carboxamide (PubChem CID 126993671) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 1-but-2-ynoyl-N-methylazetidine-3-carboxamide.

Molecular Properties

Compound Name1-but-2-ynoyl-N-methylazetidine-3-carboxamide
PubChem CID126993671
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name1-but-2-ynoyl-N-methylazetidine-3-carboxamide
SMILESCC#CC(=O)N1CC(C(=O)NC)C1
InChIInChI=1S/C9H12N2O2/c1-3-4-8(12)11-5-7(6-11)9(13)10-2/h7H,5-6H2,1-2H3,(H,10,13)
InChIKeyLENGZIGAGAPTJU-UHFFFAOYSA-N
XLogP-0.79
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynoyl-N-methylazetidine-3-carboxamide?
The IUPAC name of 1-but-2-ynoyl-N-methylazetidine-3-carboxamide (CID 126993671) is 1-but-2-ynoyl-N-methylazetidine-3-carboxamide.
What is the SMILES notation for 1-but-2-ynoyl-N-methylazetidine-3-carboxamide?
The canonical SMILES for 1-but-2-ynoyl-N-methylazetidine-3-carboxamide is CC#CC(=O)N1CC(C(=O)NC)C1.
What is the InChIKey of 1-but-2-ynoyl-N-methylazetidine-3-carboxamide?
The InChIKey is LENGZIGAGAPTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-3-4-8(12)11-5-7(6-11)9(13)10-2/h7H,5-6H2,1-2H3,(H,10,13).
What are the key properties of 1-but-2-ynoyl-N-methylazetidine-3-carboxamide?
1-but-2-ynoyl-N-methylazetidine-3-carboxamide has a molecular weight of 180.21 g/mol, XLogP of -0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynoyl-N-methylazetidine-3-carboxamide is sourced from PubChem (CID 126993671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).