methyl 3-methyl-5-oxocyclopentene-1-carboximidate

C8H11NO2 — CID 91556222

IUPACmethyl 3-methyl-5-oxocyclopentene-1-carboximidate
SMILES[H]/N=C(\OC)C1=CC(C)CC1=O
InChIInChI=1S/C8H11NO2/c1-5-3-6(7(10)4-5)8(9)11-2/h3,5,9H,4H2,1-2H3/b9-8-
InChIKeyQFGXRGRXYFYYIC-HJWRWDBZSA-N
MW153.18 g/mol
LogP1.15
Rot. Bonds1

About methyl 3-methyl-5-oxocyclopentene-1-carboximidate

methyl 3-methyl-5-oxocyclopentene-1-carboximidate (PubChem CID 91556222) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 3-methyl-5-oxocyclopentene-1-carboximidate.

Molecular Properties

Compound Namemethyl 3-methyl-5-oxocyclopentene-1-carboximidate
PubChem CID91556222
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 3-methyl-5-oxocyclopentene-1-carboximidate
SMILES[H]/N=C(\OC)C1=CC(C)CC1=O
InChIInChI=1S/C8H11NO2/c1-5-3-6(7(10)4-5)8(9)11-2/h3,5,9H,4H2,1-2H3/b9-8-
InChIKeyQFGXRGRXYFYYIC-HJWRWDBZSA-N
XLogP1.15
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-5-oxocyclopentene-1-carboximidate?
The IUPAC name of methyl 3-methyl-5-oxocyclopentene-1-carboximidate (CID 91556222) is methyl 3-methyl-5-oxocyclopentene-1-carboximidate.
What is the SMILES notation for methyl 3-methyl-5-oxocyclopentene-1-carboximidate?
The canonical SMILES for methyl 3-methyl-5-oxocyclopentene-1-carboximidate is [H]/N=C(\OC)C1=CC(C)CC1=O.
What is the InChIKey of methyl 3-methyl-5-oxocyclopentene-1-carboximidate?
The InChIKey is QFGXRGRXYFYYIC-HJWRWDBZSA-N. The full InChI is InChI=1S/C8H11NO2/c1-5-3-6(7(10)4-5)8(9)11-2/h3,5,9H,4H2,1-2H3/b9-8-.
What are the key properties of methyl 3-methyl-5-oxocyclopentene-1-carboximidate?
methyl 3-methyl-5-oxocyclopentene-1-carboximidate has a molecular weight of 153.18 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-5-oxocyclopentene-1-carboximidate is sourced from PubChem (CID 91556222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).