3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one

C9H14N2O — CID 123972028

IUPAC3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one
SMILESC/N=C(\C)C1CC(=O)C/C1=N\C
InChIInChI=1S/C9H14N2O/c1-6(10-2)8-4-7(12)5-9(8)11-3/h8H,4-5H2,1-3H3/b10-6+,11-9+
InChIKeyDKRWHTLXUZYQAS-BBYAVRKXSA-N
MW166.22 g/mol
LogP1.13
Rot. Bonds1

About 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one

3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one (PubChem CID 123972028) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one.

Molecular Properties

Compound Name3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one
PubChem CID123972028
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one
SMILESC/N=C(\C)C1CC(=O)C/C1=N\C
InChIInChI=1S/C9H14N2O/c1-6(10-2)8-4-7(12)5-9(8)11-3/h8H,4-5H2,1-3H3/b10-6+,11-9+
InChIKeyDKRWHTLXUZYQAS-BBYAVRKXSA-N
XLogP1.13
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one?
The IUPAC name of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one (CID 123972028) is 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one.
What is the SMILES notation for 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one?
The canonical SMILES for 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one is C/N=C(\C)C1CC(=O)C/C1=N\C.
What is the InChIKey of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one?
The InChIKey is DKRWHTLXUZYQAS-BBYAVRKXSA-N. The full InChI is InChI=1S/C9H14N2O/c1-6(10-2)8-4-7(12)5-9(8)11-3/h8H,4-5H2,1-3H3/b10-6+,11-9+.
What are the key properties of 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one?
3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one has a molecular weight of 166.22 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(C,N-dimethylcarbonimidoyl)-4-methyliminocyclopentan-1-one is sourced from PubChem (CID 123972028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).