isocyanic acid;oxirane

C4H6N2O3 — CID 87411148

IUPACisocyanic acid;oxirane
SMILESC1CO1.N=C=O.N=C=O
InChIInChI=1S/C2H4O.2CHNO/c1-2-3-1;2*2-1-3/h1-2H2;2*2H
InChIKeyXESWDZWPGQAKMC-UHFFFAOYSA-N
MW130.10 g/mol
LogP-0.18
Rot. Bonds

About isocyanic acid;oxirane

isocyanic acid;oxirane (PubChem CID 87411148) has the molecular formula C4H6N2O3 and a molecular weight of 130.10 g/mol. Its IUPAC name is isocyanic acid;oxirane.

Molecular Properties

Compound Nameisocyanic acid;oxirane
PubChem CID87411148
Molecular FormulaC4H6N2O3
Molecular Weight130.10 g/mol
Exact Mass130.04
IUPAC Nameisocyanic acid;oxirane
SMILESC1CO1.N=C=O.N=C=O
InChIInChI=1S/C2H4O.2CHNO/c1-2-3-1;2*2-1-3/h1-2H2;2*2H
InChIKeyXESWDZWPGQAKMC-UHFFFAOYSA-N
XLogP-0.18
TPSA94.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.10
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of isocyanic acid;oxirane?
The IUPAC name of isocyanic acid;oxirane (CID 87411148) is isocyanic acid;oxirane.
What is the SMILES notation for isocyanic acid;oxirane?
The canonical SMILES for isocyanic acid;oxirane is C1CO1.N=C=O.N=C=O.
What is the InChIKey of isocyanic acid;oxirane?
The InChIKey is XESWDZWPGQAKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O.2CHNO/c1-2-3-1;2*2-1-3/h1-2H2;2*2H.
What are the key properties of isocyanic acid;oxirane?
isocyanic acid;oxirane has a molecular weight of 130.10 g/mol, XLogP of -0.18, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;oxirane is sourced from PubChem (CID 87411148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).