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

C8H13NO — CID 12758234

IUPAC(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CCCN1C
InChIInChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3/b8-6+
InChIKeyCXSJAGTXTKECJV-SOFGYWHQSA-N
MW139.20 g/mol
LogP1.18
Rot. Bonds1

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

(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one (PubChem CID 12758234) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one
PubChem CID12758234
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one
SMILESCC(=O)/C=C1\CCCN1C
InChIInChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3/b8-6+
InChIKeyCXSJAGTXTKECJV-SOFGYWHQSA-N
XLogP1.18
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.18
H-Bond Donors ≤ 50
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-(1-methylpyrrolidin-2-ylidene)propan-2-one?
The IUPAC name of (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one (CID 12758234) is (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one.
What is the SMILES notation for (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one?
The canonical SMILES for (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one is CC(=O)/C=C1\CCCN1C.
What is the InChIKey of (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one?
The InChIKey is CXSJAGTXTKECJV-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13NO/c1-7(10)6-8-4-3-5-9(8)2/h6H,3-5H2,1-2H3/b8-6+.
What are the key properties of (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one?
(1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one has a molecular weight of 139.20 g/mol, XLogP of 1.18, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-(1-methylpyrrolidin-2-ylidene)propan-2-one is sourced from PubChem (CID 12758234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).