but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium

C14H10N2O4 — CID 139062029

IUPACbut-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C([O-])C#CC(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.C4H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-3(6)1-2-4(7)8/h1-8H;(H,5,6)(H,7,8)
InChIKeyRRSVVSRTWHCHDS-UHFFFAOYSA-N
MW270.24 g/mol
LogP-2.53
Rot. Bonds1

About but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium

but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium (PubChem CID 139062029) has the molecular formula C14H10N2O4 and a molecular weight of 270.24 g/mol. Its IUPAC name is but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium.

Molecular Properties

Compound Namebut-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium
PubChem CID139062029
Molecular FormulaC14H10N2O4
Molecular Weight270.24 g/mol
Exact Mass270.06
IUPAC Namebut-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium
SMILESO=C([O-])C#CC(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1
InChIInChI=1S/C10H8N2.C4H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-3(6)1-2-4(7)8/h1-8H;(H,5,6)(H,7,8)
InChIKeyRRSVVSRTWHCHDS-UHFFFAOYSA-N
XLogP-2.53
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.24
LogP ≤ 5-2.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium?
The IUPAC name of but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium (CID 139062029) is but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium.
What is the SMILES notation for but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium?
The canonical SMILES for but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium is O=C([O-])C#CC(=O)[O-].c1cc(-c2cc[nH+]cc2)cc[nH+]1.
What is the InChIKey of but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium?
The InChIKey is RRSVVSRTWHCHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2.C4H2O4/c1-5-11-6-2-9(1)10-3-7-12-8-4-10;5-3(6)1-2-4(7)8/h1-8H;(H,5,6)(H,7,8).
What are the key properties of but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium?
but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium has a molecular weight of 270.24 g/mol, XLogP of -2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-ynedioate;4-pyridin-1-ium-4-ylpyridin-1-ium is sourced from PubChem (CID 139062029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).