(1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one

C9H15NO — CID 5371411

IUPAC(1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/CCCN1C
InChIInChI=1S/C9H15NO/c1-3-9(11)7-8-5-4-6-10(8)2/h7H,3-6H2,1-2H3/b8-7-
InChIKeyZBJOKKMRUFGEDK-FPLPWBNLSA-N
MW153.22 g/mol
LogP1.58
Rot. Bonds2

About (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one

(1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one (PubChem CID 5371411) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one
PubChem CID5371411
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one
SMILESCCC(=O)/C=C1/CCCN1C
InChIInChI=1S/C9H15NO/c1-3-9(11)7-8-5-4-6-10(8)2/h7H,3-6H2,1-2H3/b8-7-
InChIKeyZBJOKKMRUFGEDK-FPLPWBNLSA-N
XLogP1.58
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-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 (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one (CID 5371411) is (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one is CCC(=O)/C=C1/CCCN1C.
What is the InChIKey of (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one?
The InChIKey is ZBJOKKMRUFGEDK-FPLPWBNLSA-N. The full InChI is InChI=1S/C9H15NO/c1-3-9(11)7-8-5-4-6-10(8)2/h7H,3-6H2,1-2H3/b8-7-.
What are the key properties of (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one?
(1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.58, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(1-methylpyrrolidin-2-ylidene)butan-2-one is sourced from PubChem (CID 5371411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).