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

C10H16N2O — CID 163264528

IUPAC2-imino-1-pyrrolidin-1-ylhex-3-en-1-one
SMILES[H]/N=C(\C=CCC)C(=O)N1CCCC1
InChIInChI=1S/C10H16N2O/c1-2-3-6-9(11)10(13)12-7-4-5-8-12/h3,6,11H,2,4-5,7-8H2,1H3/b6-3?,11-9+
InChIKeyMNDRLMLRCWYYNL-BHZCRLBPSA-N
MW180.25 g/mol
LogP1.59
Rot. Bonds3

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

2-imino-1-pyrrolidin-1-ylhex-3-en-1-one (PubChem CID 163264528) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one.

Molecular Properties

Compound Name2-imino-1-pyrrolidin-1-ylhex-3-en-1-one
PubChem CID163264528
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name2-imino-1-pyrrolidin-1-ylhex-3-en-1-one
SMILES[H]/N=C(\C=CCC)C(=O)N1CCCC1
InChIInChI=1S/C10H16N2O/c1-2-3-6-9(11)10(13)12-7-4-5-8-12/h3,6,11H,2,4-5,7-8H2,1H3/b6-3?,11-9+
InChIKeyMNDRLMLRCWYYNL-BHZCRLBPSA-N
XLogP1.59
TPSA44.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one 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 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one?
The IUPAC name of 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one (CID 163264528) is 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one.
What is the SMILES notation for 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one?
The canonical SMILES for 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one is [H]/N=C(\C=CCC)C(=O)N1CCCC1.
What is the InChIKey of 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one?
The InChIKey is MNDRLMLRCWYYNL-BHZCRLBPSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-6-9(11)10(13)12-7-4-5-8-12/h3,6,11H,2,4-5,7-8H2,1H3/b6-3?,11-9+.
What are the key properties of 2-imino-1-pyrrolidin-1-ylhex-3-en-1-one?
2-imino-1-pyrrolidin-1-ylhex-3-en-1-one has a molecular weight of 180.25 g/mol, XLogP of 1.59, 3 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-ylhex-3-en-1-one is sourced from PubChem (CID 163264528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).