1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one

C14H17NO2 — CID 11481653

IUPAC1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
SMILESCOC1C(C)=C(C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO2/c1-10-11(2)14(17-3)15(13(10)16)9-12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
InChIKeyBDTMQUOWMAHRJI-UHFFFAOYSA-N
MW231.30 g/mol
LogP2.34
Rot. Bonds3

About 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one

1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one (PubChem CID 11481653) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
PubChem CID11481653
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one
SMILESCOC1C(C)=C(C)C(=O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO2/c1-10-11(2)14(17-3)15(13(10)16)9-12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3
InChIKeyBDTMQUOWMAHRJI-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one?
The IUPAC name of 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one (CID 11481653) is 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one?
The canonical SMILES for 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one is COC1C(C)=C(C)C(=O)N1Cc1ccccc1.
What is the InChIKey of 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one?
The InChIKey is BDTMQUOWMAHRJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-11(2)14(17-3)15(13(10)16)9-12-7-5-4-6-8-12/h4-8,14H,9H2,1-3H3.
What are the key properties of 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one?
1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one has a molecular weight of 231.30 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methoxy-3,4-dimethyl-2H-pyrrol-5-one is sourced from PubChem (CID 11481653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).