N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide

C12H14N2O2 — CID 155955010

IUPACN-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1CCN1C(=O)C#CC
InChIInChI=1S/C12H14N2O2/c1-3-5-11(15)13-9-10-7-8-14(10)12(16)6-4-2/h10H,7-9H2,1-2H3,(H,13,15)
InChIKeyPOPWZSKCAWLZBC-UHFFFAOYSA-N
MW218.26 g/mol
LogP-0.25
Rot. Bonds2

About N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide

N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide (PubChem CID 155955010) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide
PubChem CID155955010
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC NameN-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide
SMILESCC#CC(=O)NCC1CCN1C(=O)C#CC
InChIInChI=1S/C12H14N2O2/c1-3-5-11(15)13-9-10-7-8-14(10)12(16)6-4-2/h10H,7-9H2,1-2H3,(H,13,15)
InChIKeyPOPWZSKCAWLZBC-UHFFFAOYSA-N
XLogP-0.25
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 5-0.25
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 N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide?
The IUPAC name of N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide (CID 155955010) is N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide.
What is the SMILES notation for N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide?
The canonical SMILES for N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide is CC#CC(=O)NCC1CCN1C(=O)C#CC.
What is the InChIKey of N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide?
The InChIKey is POPWZSKCAWLZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-3-5-11(15)13-9-10-7-8-14(10)12(16)6-4-2/h10H,7-9H2,1-2H3,(H,13,15).
What are the key properties of N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide?
N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide has a molecular weight of 218.26 g/mol, XLogP of -0.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-but-2-ynoylazetidin-2-yl)methyl]but-2-ynamide is sourced from PubChem (CID 155955010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).