1-isocyanato-2-methylidenecyclopropane

C5H5NO — CID 105426924

IUPAC1-isocyanato-2-methylidenecyclopropane
SMILESC=C1CC1N=C=O
InChIInChI=1S/C5H5NO/c1-4-2-5(4)6-3-7/h5H,1-2H2
InChIKeyXRLBEGTVIMHBMV-UHFFFAOYSA-N
MW95.10 g/mol
LogP0.65
Rot. Bonds1

About 1-isocyanato-2-methylidenecyclopropane

1-isocyanato-2-methylidenecyclopropane (PubChem CID 105426924) has the molecular formula C5H5NO and a molecular weight of 95.10 g/mol. Its IUPAC name is 1-isocyanato-2-methylidenecyclopropane.

Molecular Properties

Compound Name1-isocyanato-2-methylidenecyclopropane
PubChem CID105426924
Molecular FormulaC5H5NO
Molecular Weight95.10 g/mol
Exact Mass95.04
IUPAC Name1-isocyanato-2-methylidenecyclopropane
SMILESC=C1CC1N=C=O
InChIInChI=1S/C5H5NO/c1-4-2-5(4)6-3-7/h5H,1-2H2
InChIKeyXRLBEGTVIMHBMV-UHFFFAOYSA-N
XLogP0.65
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-2-methylidenecyclopropane?
The IUPAC name of 1-isocyanato-2-methylidenecyclopropane (CID 105426924) is 1-isocyanato-2-methylidenecyclopropane.
What is the SMILES notation for 1-isocyanato-2-methylidenecyclopropane?
The canonical SMILES for 1-isocyanato-2-methylidenecyclopropane is C=C1CC1N=C=O.
What is the InChIKey of 1-isocyanato-2-methylidenecyclopropane?
The InChIKey is XRLBEGTVIMHBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5NO/c1-4-2-5(4)6-3-7/h5H,1-2H2.
What are the key properties of 1-isocyanato-2-methylidenecyclopropane?
1-isocyanato-2-methylidenecyclopropane has a molecular weight of 95.10 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-2-methylidenecyclopropane is sourced from PubChem (CID 105426924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).