2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate

C7H5O3- — CID 22957359

IUPAC2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate
SMILESC=C1C(=O)C(=O)C(C)=C1[O-]
InChIInChI=1S/C7H6O3/c1-3-5(8)4(2)7(10)6(3)9/h8H,1H2,2H3/p-1
InChIKeyKVFAOOBXDVHICV-UHFFFAOYSA-M
MW137.11 g/mol
LogP-0.67
Rot. Bonds

About 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate

2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate (PubChem CID 22957359) has the molecular formula C7H5O3- and a molecular weight of 137.11 g/mol. Its IUPAC name is 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate.

Molecular Properties

Compound Name2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate
PubChem CID22957359
Molecular FormulaC7H5O3-
Molecular Weight137.11 g/mol
Exact Mass137.02
IUPAC Name2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate
SMILESC=C1C(=O)C(=O)C(C)=C1[O-]
InChIInChI=1S/C7H6O3/c1-3-5(8)4(2)7(10)6(3)9/h8H,1H2,2H3/p-1
InChIKeyKVFAOOBXDVHICV-UHFFFAOYSA-M
XLogP-0.67
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.11
LogP ≤ 5-0.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate?
The IUPAC name of 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate (CID 22957359) is 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate.
What is the SMILES notation for 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate?
The canonical SMILES for 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate is C=C1C(=O)C(=O)C(C)=C1[O-].
What is the InChIKey of 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate?
The InChIKey is KVFAOOBXDVHICV-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H6O3/c1-3-5(8)4(2)7(10)6(3)9/h8H,1H2,2H3/p-1.
What are the key properties of 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate?
2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate has a molecular weight of 137.11 g/mol, XLogP of -0.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylidene-3,4-dioxocyclopenten-1-olate is sourced from PubChem (CID 22957359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).