4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one

C14H17NO — CID 90829885

IUPAC4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one
SMILESCC(=O)CC=C1C(Cc2ccccc2)N1C
InChIInChI=1S/C14H17NO/c1-11(16)8-9-13-14(15(13)2)10-12-6-4-3-5-7-12/h3-7,9,14H,8,10H2,1-2H3
InChIKeyLFNKGOBUBLFCSJ-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.41
Rot. Bonds4

About 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one

4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one (PubChem CID 90829885) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one.

Molecular Properties

Compound Name4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one
PubChem CID90829885
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one
SMILESCC(=O)CC=C1C(Cc2ccccc2)N1C
InChIInChI=1S/C14H17NO/c1-11(16)8-9-13-14(15(13)2)10-12-6-4-3-5-7-12/h3-7,9,14H,8,10H2,1-2H3
InChIKeyLFNKGOBUBLFCSJ-UHFFFAOYSA-N
XLogP2.41
TPSA20.08 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one?
The IUPAC name of 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one (CID 90829885) is 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one.
What is the SMILES notation for 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one?
The canonical SMILES for 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one is CC(=O)CC=C1C(Cc2ccccc2)N1C.
What is the InChIKey of 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one?
The InChIKey is LFNKGOBUBLFCSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-11(16)8-9-13-14(15(13)2)10-12-6-4-3-5-7-12/h3-7,9,14H,8,10H2,1-2H3.
What are the key properties of 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one?
4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one has a molecular weight of 215.30 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-benzyl-1-methylaziridin-2-ylidene)butan-2-one is sourced from PubChem (CID 90829885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).