2-(methyliminomethyl)cyclopentane-1,3-dione

C7H9NO2 — CID 7157374

IUPAC2-(methyliminomethyl)cyclopentane-1,3-dione
SMILESC/N=C/C1C(=O)CCC1=O
InChIInChI=1S/C7H9NO2/c1-8-4-5-6(9)2-3-7(5)10/h4-5H,2-3H2,1H3/b8-4+
InChIKeyBGJARVMXYBPACH-XBXARRHUSA-N
MW139.15 g/mol
LogP0.24
Rot. Bonds1

About 2-(methyliminomethyl)cyclopentane-1,3-dione

2-(methyliminomethyl)cyclopentane-1,3-dione (PubChem CID 7157374) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-(methyliminomethyl)cyclopentane-1,3-dione.

Molecular Properties

Compound Name2-(methyliminomethyl)cyclopentane-1,3-dione
PubChem CID7157374
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-(methyliminomethyl)cyclopentane-1,3-dione
SMILESC/N=C/C1C(=O)CCC1=O
InChIInChI=1S/C7H9NO2/c1-8-4-5-6(9)2-3-7(5)10/h4-5H,2-3H2,1H3/b8-4+
InChIKeyBGJARVMXYBPACH-XBXARRHUSA-N
XLogP0.24
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(methyliminomethyl)cyclopentane-1,3-dione?
The IUPAC name of 2-(methyliminomethyl)cyclopentane-1,3-dione (CID 7157374) is 2-(methyliminomethyl)cyclopentane-1,3-dione.
What is the SMILES notation for 2-(methyliminomethyl)cyclopentane-1,3-dione?
The canonical SMILES for 2-(methyliminomethyl)cyclopentane-1,3-dione is C/N=C/C1C(=O)CCC1=O.
What is the InChIKey of 2-(methyliminomethyl)cyclopentane-1,3-dione?
The InChIKey is BGJARVMXYBPACH-XBXARRHUSA-N. The full InChI is InChI=1S/C7H9NO2/c1-8-4-5-6(9)2-3-7(5)10/h4-5H,2-3H2,1H3/b8-4+.
What are the key properties of 2-(methyliminomethyl)cyclopentane-1,3-dione?
2-(methyliminomethyl)cyclopentane-1,3-dione has a molecular weight of 139.15 g/mol, XLogP of 0.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyliminomethyl)cyclopentane-1,3-dione is sourced from PubChem (CID 7157374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).