lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate

C10H8LiNO5 — CID 175430507

IUPAClithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate
SMILESC=CC#N.C=CC(=O)[O-].O=C1C=CC(=O)O1.[Li+]
InChIInChI=1S/C4H2O3.C3H3N.C3H4O2.Li/c5-3-1-2-4(6)7-3;1-2-3-4;1-2-3(4)5;/h1-2H;2H,1H2;2H,1H2,(H,4,5);/q;;;+1/p-1
InChIKeyDFOKNPQHANOZGZ-UHFFFAOYSA-M
MW229.12 g/mol
LogP-3.75
Rot. Bonds1

About lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate

lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate (PubChem CID 175430507) has the molecular formula C10H8LiNO5 and a molecular weight of 229.12 g/mol. Its IUPAC name is lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate.

Molecular Properties

Compound Namelithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate
PubChem CID175430507
Molecular FormulaC10H8LiNO5
Molecular Weight229.12 g/mol
Exact Mass229.06
IUPAC Namelithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate
SMILESC=CC#N.C=CC(=O)[O-].O=C1C=CC(=O)O1.[Li+]
InChIInChI=1S/C4H2O3.C3H3N.C3H4O2.Li/c5-3-1-2-4(6)7-3;1-2-3-4;1-2-3(4)5;/h1-2H;2H,1H2;2H,1H2,(H,4,5);/q;;;+1/p-1
InChIKeyDFOKNPQHANOZGZ-UHFFFAOYSA-M
XLogP-3.75
TPSA107.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 5-3.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_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 lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate?
The IUPAC name of lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate (CID 175430507) is lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate.
What is the SMILES notation for lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate?
The canonical SMILES for lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate is C=CC#N.C=CC(=O)[O-].O=C1C=CC(=O)O1.[Li+].
What is the InChIKey of lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate?
The InChIKey is DFOKNPQHANOZGZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H2O3.C3H3N.C3H4O2.Li/c5-3-1-2-4(6)7-3;1-2-3-4;1-2-3(4)5;/h1-2H;2H,1H2;2H,1H2,(H,4,5);/q;;;+1/p-1.
What are the key properties of lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate?
lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate has a molecular weight of 229.12 g/mol, XLogP of -3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;furan-2,5-dione;prop-2-enenitrile;prop-2-enoate is sourced from PubChem (CID 175430507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).