isocyanic acid;oxolane-2,5-dione

C5H5NO4 — CID 175318656

IUPACisocyanic acid;oxolane-2,5-dione
SMILESN=C=O.O=C1CCC(=O)O1
InChIInChI=1S/C4H4O3.CHNO/c5-3-1-2-4(6)7-3;2-1-3/h1-2H2;2H
InChIKeyNJLLUOGILGJQOS-UHFFFAOYSA-N
MW143.10 g/mol
LogP-0.25
Rot. Bonds

About isocyanic acid;oxolane-2,5-dione

isocyanic acid;oxolane-2,5-dione (PubChem CID 175318656) has the molecular formula C5H5NO4 and a molecular weight of 143.10 g/mol. Its IUPAC name is isocyanic acid;oxolane-2,5-dione.

Molecular Properties

Compound Nameisocyanic acid;oxolane-2,5-dione
PubChem CID175318656
Molecular FormulaC5H5NO4
Molecular Weight143.10 g/mol
Exact Mass143.02
IUPAC Nameisocyanic acid;oxolane-2,5-dione
SMILESN=C=O.O=C1CCC(=O)O1
InChIInChI=1S/C4H4O3.CHNO/c5-3-1-2-4(6)7-3;2-1-3/h1-2H2;2H
InChIKeyNJLLUOGILGJQOS-UHFFFAOYSA-N
XLogP-0.25
TPSA84.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.10
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;oxolane-2,5-dione?
The IUPAC name of isocyanic acid;oxolane-2,5-dione (CID 175318656) is isocyanic acid;oxolane-2,5-dione.
What is the SMILES notation for isocyanic acid;oxolane-2,5-dione?
The canonical SMILES for isocyanic acid;oxolane-2,5-dione is N=C=O.O=C1CCC(=O)O1.
What is the InChIKey of isocyanic acid;oxolane-2,5-dione?
The InChIKey is NJLLUOGILGJQOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4O3.CHNO/c5-3-1-2-4(6)7-3;2-1-3/h1-2H2;2H.
What are the key properties of isocyanic acid;oxolane-2,5-dione?
isocyanic acid;oxolane-2,5-dione has a molecular weight of 143.10 g/mol, XLogP of -0.25, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;oxolane-2,5-dione is sourced from PubChem (CID 175318656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).