potassium 5-amino-2-methylidene-5-oxopent-3-enoate

C6H6KNO3 — CID 88686675

IUPACpotassium 5-amino-2-methylidene-5-oxopent-3-enoate
SMILESC=C(C=CC(N)=O)C(=O)[O-].[K+]
InChIInChI=1S/C6H7NO3.K/c1-4(6(9)10)2-3-5(7)8;/h2-3H,1H2,(H2,7,8)(H,9,10);/q;+1/p-1
InChIKeyWYXOXPKCRDHOLA-UHFFFAOYSA-M
MW179.22 g/mol
LogP-4.66
Rot. Bonds3

About potassium 5-amino-2-methylidene-5-oxopent-3-enoate

potassium 5-amino-2-methylidene-5-oxopent-3-enoate (PubChem CID 88686675) has the molecular formula C6H6KNO3 and a molecular weight of 179.22 g/mol. Its IUPAC name is potassium 5-amino-2-methylidene-5-oxopent-3-enoate.

Molecular Properties

Compound Namepotassium 5-amino-2-methylidene-5-oxopent-3-enoate
PubChem CID88686675
Molecular FormulaC6H6KNO3
Molecular Weight179.22 g/mol
Exact Mass179.00
IUPAC Namepotassium 5-amino-2-methylidene-5-oxopent-3-enoate
SMILESC=C(C=CC(N)=O)C(=O)[O-].[K+]
InChIInChI=1S/C6H7NO3.K/c1-4(6(9)10)2-3-5(7)8;/h2-3H,1H2,(H2,7,8)(H,9,10);/q;+1/p-1
InChIKeyWYXOXPKCRDHOLA-UHFFFAOYSA-M
XLogP-4.66
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 5-4.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of potassium 5-amino-2-methylidene-5-oxopent-3-enoate?
The IUPAC name of potassium 5-amino-2-methylidene-5-oxopent-3-enoate (CID 88686675) is potassium 5-amino-2-methylidene-5-oxopent-3-enoate.
What is the SMILES notation for potassium 5-amino-2-methylidene-5-oxopent-3-enoate?
The canonical SMILES for potassium 5-amino-2-methylidene-5-oxopent-3-enoate is C=C(C=CC(N)=O)C(=O)[O-].[K+].
What is the InChIKey of potassium 5-amino-2-methylidene-5-oxopent-3-enoate?
The InChIKey is WYXOXPKCRDHOLA-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H7NO3.K/c1-4(6(9)10)2-3-5(7)8;/h2-3H,1H2,(H2,7,8)(H,9,10);/q;+1/p-1.
What are the key properties of potassium 5-amino-2-methylidene-5-oxopent-3-enoate?
potassium 5-amino-2-methylidene-5-oxopent-3-enoate has a molecular weight of 179.22 g/mol, XLogP of -4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-amino-2-methylidene-5-oxopent-3-enoate is sourced from PubChem (CID 88686675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).