2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione

C7H9NO2 — CID 143772238

IUPAC2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione
SMILESCC1=C(C)C(=O)C(N)C1=O
InChIInChI=1S/C7H9NO2/c1-3-4(2)7(10)5(8)6(3)9/h5H,8H2,1-2H3
InChIKeyVDSXTQFZIVLUQT-UHFFFAOYSA-N
MW139.15 g/mol
LogP-0.20
Rot. Bonds

About 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione

2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione (PubChem CID 143772238) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione.

Molecular Properties

Compound Name2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione
PubChem CID143772238
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione
SMILESCC1=C(C)C(=O)C(N)C1=O
InChIInChI=1S/C7H9NO2/c1-3-4(2)7(10)5(8)6(3)9/h5H,8H2,1-2H3
InChIKeyVDSXTQFZIVLUQT-UHFFFAOYSA-N
XLogP-0.20
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione?
The IUPAC name of 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione (CID 143772238) is 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione.
What is the SMILES notation for 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione?
The canonical SMILES for 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione is CC1=C(C)C(=O)C(N)C1=O.
What is the InChIKey of 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione?
The InChIKey is VDSXTQFZIVLUQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO2/c1-3-4(2)7(10)5(8)6(3)9/h5H,8H2,1-2H3.
What are the key properties of 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione?
2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione has a molecular weight of 139.15 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4,5-dimethylcyclopent-4-ene-1,3-dione is sourced from PubChem (CID 143772238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).