(1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one

C8H13NO — CID 10510930

IUPAC(1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CCC(C)N1
InChIInChI=1S/C8H13NO/c1-6-3-4-8(9-6)5-7(2)10/h5-6,9H,3-4H2,1-2H3/b8-5+
InChIKeyZMFJKRSGHYRUCE-VMPITWQZSA-N
MW139.20 g/mol
LogP1.23
Rot. Bonds1

About (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one

(1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one (PubChem CID 10510930) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one
PubChem CID10510930
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CCC(C)N1
InChIInChI=1S/C8H13NO/c1-6-3-4-8(9-6)5-7(2)10/h5-6,9H,3-4H2,1-2H3/b8-5+
InChIKeyZMFJKRSGHYRUCE-VMPITWQZSA-N
XLogP1.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.23
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 (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one (CID 10510930) is (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one is CC(=O)/C=C1\CCC(C)N1.
What is the InChIKey of (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one?
The InChIKey is ZMFJKRSGHYRUCE-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13NO/c1-6-3-4-8(9-6)5-7(2)10/h5-6,9H,3-4H2,1-2H3/b8-5+.
What are the key properties of (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one?
(1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(5-methylpyrrolidin-2-ylidene)propan-2-one is sourced from PubChem (CID 10510930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).