1-benzyl-4-methyl-3-methylideneazetidin-2-one

C12H13NO — CID 12680777

IUPAC1-benzyl-4-methyl-3-methylideneazetidin-2-one
SMILESC=C1C(=O)N(Cc2ccccc2)C1C
InChIInChI=1S/C12H13NO/c1-9-10(2)13(12(9)14)8-11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3
InChIKeyNLLVANTYKPBSBI-UHFFFAOYSA-N
MW187.24 g/mol
LogP1.97
Rot. Bonds2

About 1-benzyl-4-methyl-3-methylideneazetidin-2-one

1-benzyl-4-methyl-3-methylideneazetidin-2-one (PubChem CID 12680777) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 1-benzyl-4-methyl-3-methylideneazetidin-2-one.

Molecular Properties

Compound Name1-benzyl-4-methyl-3-methylideneazetidin-2-one
PubChem CID12680777
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name1-benzyl-4-methyl-3-methylideneazetidin-2-one
SMILESC=C1C(=O)N(Cc2ccccc2)C1C
InChIInChI=1S/C12H13NO/c1-9-10(2)13(12(9)14)8-11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3
InChIKeyNLLVANTYKPBSBI-UHFFFAOYSA-N
XLogP1.97
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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CID 19068314
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(4S,5R)-1-benzyl-5-methyl-4-phenylimidazolidin-2-one
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(3S,5R)-1-benzyl-5-methyl-3-phenylpyrrolidin-2-one
CID 102599255
(3R,5R)-1-benzyl-3-methyl-5-phenylpyrrolidin-2-one
CID 102276897
1,4-dibenzyl-3,6-bis(methylsulfanyl)piperazine-2,5-dione
CID 66575696
2-(4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl)acetic acid
CID 3486622
2-[(3R,4R,5S)-4-acetyl-1-benzyl-5-methyl-2-oxopyrrolidin-3-yl]acetic acid
CID 928429
(4R,5R)-3-benzyl-4-(hydroxymethyl)-5-methyl-1,3-oxazolidin-2-one
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1,3-dibenzyl-2,4,5-trimethyl-2H-imidazole;hydrochloride
CID 141084950
(3E)-1-benzyl-3-ethylidene-4-fluoroazetidin-2-one
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CID 7289774

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-methyl-3-methylideneazetidin-2-one?
The IUPAC name of 1-benzyl-4-methyl-3-methylideneazetidin-2-one (CID 12680777) is 1-benzyl-4-methyl-3-methylideneazetidin-2-one.
What is the SMILES notation for 1-benzyl-4-methyl-3-methylideneazetidin-2-one?
The canonical SMILES for 1-benzyl-4-methyl-3-methylideneazetidin-2-one is C=C1C(=O)N(Cc2ccccc2)C1C.
What is the InChIKey of 1-benzyl-4-methyl-3-methylideneazetidin-2-one?
The InChIKey is NLLVANTYKPBSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9-10(2)13(12(9)14)8-11-6-4-3-5-7-11/h3-7,10H,1,8H2,2H3.
What are the key properties of 1-benzyl-4-methyl-3-methylideneazetidin-2-one?
1-benzyl-4-methyl-3-methylideneazetidin-2-one has a molecular weight of 187.24 g/mol, XLogP of 1.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-methyl-3-methylideneazetidin-2-one is sourced from PubChem (CID 12680777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).