cyclopropane;isocyanic acid

C5H8N2O2 — CID 88635967

IUPACcyclopropane;isocyanic acid
SMILESC1CC1.N=C=O.N=C=O
InChIInChI=1S/C3H6.2CHNO/c1-2-3-1;2*2-1-3/h1-3H2;2*2H
InChIKeyNKGVFBPGKXSVCD-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.97
Rot. Bonds

About cyclopropane;isocyanic acid

cyclopropane;isocyanic acid (PubChem CID 88635967) has the molecular formula C5H8N2O2 and a molecular weight of 128.13 g/mol. Its IUPAC name is cyclopropane;isocyanic acid.

Molecular Properties

Compound Namecyclopropane;isocyanic acid
PubChem CID88635967
Molecular FormulaC5H8N2O2
Molecular Weight128.13 g/mol
Exact Mass128.06
IUPAC Namecyclopropane;isocyanic acid
SMILESC1CC1.N=C=O.N=C=O
InChIInChI=1S/C3H6.2CHNO/c1-2-3-1;2*2-1-3/h1-3H2;2*2H
InChIKeyNKGVFBPGKXSVCD-UHFFFAOYSA-N
XLogP0.97
TPSA81.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 cyclopropane;isocyanic acid?
The IUPAC name of cyclopropane;isocyanic acid (CID 88635967) is cyclopropane;isocyanic acid.
What is the SMILES notation for cyclopropane;isocyanic acid?
The canonical SMILES for cyclopropane;isocyanic acid is C1CC1.N=C=O.N=C=O.
What is the InChIKey of cyclopropane;isocyanic acid?
The InChIKey is NKGVFBPGKXSVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6.2CHNO/c1-2-3-1;2*2-1-3/h1-3H2;2*2H.
What are the key properties of cyclopropane;isocyanic acid?
cyclopropane;isocyanic acid has a molecular weight of 128.13 g/mol, XLogP of 0.97, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;isocyanic acid is sourced from PubChem (CID 88635967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).