(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one

C9H15NO — CID 177231116

IUPAC(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CC(C)CN1
InChIInChI=1S/C9H15NO/c1-7-5-9(10-6-7)4-3-8(2)11/h3-4,7,9-10H,5-6H2,1-2H3/b4-3+
InChIKeyVMEHDEHENOBADZ-ONEGZZNKSA-N
MW153.22 g/mol
LogP1.13
Rot. Bonds2

About (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one

(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one (PubChem CID 177231116) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one
PubChem CID177231116
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one
SMILESCC(=O)/C=C/C1CC(C)CN1
InChIInChI=1S/C9H15NO/c1-7-5-9(10-6-7)4-3-8(2)11/h3-4,7,9-10H,5-6H2,1-2H3/b4-3+
InChIKeyVMEHDEHENOBADZ-ONEGZZNKSA-N
XLogP1.13
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one?
The IUPAC name of (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one (CID 177231116) is (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one.
What is the SMILES notation for (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one?
The canonical SMILES for (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one is CC(=O)/C=C/C1CC(C)CN1.
What is the InChIKey of (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one?
The InChIKey is VMEHDEHENOBADZ-ONEGZZNKSA-N. The full InChI is InChI=1S/C9H15NO/c1-7-5-9(10-6-7)4-3-8(2)11/h3-4,7,9-10H,5-6H2,1-2H3/b4-3+.
What are the key properties of (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one?
(E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one has a molecular weight of 153.22 g/mol, XLogP of 1.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-methylpyrrolidin-2-yl)but-3-en-2-one is sourced from PubChem (CID 177231116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).