1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one

C6H9NO — CID 59127386

IUPAC1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one
SMILESC=C1CC[NH+]([CH2-])C1=O
InChIInChI=1S/C6H9NO/c1-5-3-4-7(2)6(5)8/h7H,1-4H2
InChIKeyJGKQFQCRNHNVQW-UHFFFAOYSA-N
MW111.14 g/mol
LogP-0.85
Rot. Bonds

About 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one

1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one (PubChem CID 59127386) has the molecular formula C6H9NO and a molecular weight of 111.14 g/mol. Its IUPAC name is 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one.

Molecular Properties

Compound Name1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one
PubChem CID59127386
Molecular FormulaC6H9NO
Molecular Weight111.14 g/mol
Exact Mass111.07
IUPAC Name1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one
SMILESC=C1CC[NH+]([CH2-])C1=O
InChIInChI=1S/C6H9NO/c1-5-3-4-7(2)6(5)8/h7H,1-4H2
InChIKeyJGKQFQCRNHNVQW-UHFFFAOYSA-N
XLogP-0.85
TPSA21.51 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500111.14
LogP ≤ 5-0.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-Methylidenepyrrolidin-2-one
CID 10909493
(E)-3-Ethylidenepyrrolidin-2-one
CID 20088381
1-Methyl-3-methylidenepyrrolidin-2-one
CID 10844354
5-Methyl-3-methylidenepyrrolidin-2-one
CID 23088885
3-Ethylidenepyrrolidin-2-one
CID 53701396
(3Z)-3-ethylidenepyrrolidin-2-one
CID 5317249
n,n'-Diethylacrylamide
CID 21584923
4-Methylenepyrrolidin-2-one
CID 68306046
alpha-Chloromethylene-gamma-butyrolactam
CID 129845081
1-Butyl-3-methylidenepyrrolidin-2-one
CID 14356465
3-Ethenylidenepyrrolidin-2-one
CID 19829648
1-Ethyl-3-methylidenepyrrolidin-2-one
CID 23088886

Frequently Asked Questions

What is the IUPAC name of 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one?
The IUPAC name of 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one (CID 59127386) is 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one.
What is the SMILES notation for 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one?
The canonical SMILES for 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one is C=C1CC[NH+]([CH2-])C1=O.
What is the InChIKey of 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one?
The InChIKey is JGKQFQCRNHNVQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO/c1-5-3-4-7(2)6(5)8/h7H,1-4H2.
What are the key properties of 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one?
1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one has a molecular weight of 111.14 g/mol, XLogP of -0.85, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methanidyl-3-methylidenepyrrolidin-1-ium-2-one is sourced from PubChem (CID 59127386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).