2-imino-1-pyrrolidin-1-ylbut-3-en-1-one

C8H12N2O — CID 169145812

IUPAC2-imino-1-pyrrolidin-1-ylbut-3-en-1-one
SMILES[H]/N=C(\C=C)C(=O)N1CCCC1
InChIInChI=1S/C8H12N2O/c1-2-7(9)8(11)10-5-3-4-6-10/h2,9H,1,3-6H2/b9-7+
InChIKeyZYHQRSONHBDZGU-VQHVLOKHSA-N
MW152.20 g/mol
LogP0.81
Rot. Bonds2

About 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one

2-imino-1-pyrrolidin-1-ylbut-3-en-1-one (PubChem CID 169145812) has the molecular formula C8H12N2O and a molecular weight of 152.20 g/mol. Its IUPAC name is 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one.

Molecular Properties

Compound Name2-imino-1-pyrrolidin-1-ylbut-3-en-1-one
PubChem CID169145812
Molecular FormulaC8H12N2O
Molecular Weight152.20 g/mol
Exact Mass152.09
IUPAC Name2-imino-1-pyrrolidin-1-ylbut-3-en-1-one
SMILES[H]/N=C(\C=C)C(=O)N1CCCC1
InChIInChI=1S/C8H12N2O/c1-2-7(9)8(11)10-5-3-4-6-10/h2,9H,1,3-6H2/b9-7+
InChIKeyZYHQRSONHBDZGU-VQHVLOKHSA-N
XLogP0.81
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one?
The IUPAC name of 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one (CID 169145812) is 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one.
What is the SMILES notation for 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one?
The canonical SMILES for 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one is [H]/N=C(\C=C)C(=O)N1CCCC1.
What is the InChIKey of 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one?
The InChIKey is ZYHQRSONHBDZGU-VQHVLOKHSA-N. The full InChI is InChI=1S/C8H12N2O/c1-2-7(9)8(11)10-5-3-4-6-10/h2,9H,1,3-6H2/b9-7+.
What are the key properties of 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one?
2-imino-1-pyrrolidin-1-ylbut-3-en-1-one has a molecular weight of 152.20 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-pyrrolidin-1-ylbut-3-en-1-one is sourced from PubChem (CID 169145812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).