2-(2-isocyanatoethyl)-2-prop-1-enyloxirane

C8H11NO2 — CID 151466966

IUPAC2-(2-isocyanatoethyl)-2-prop-1-enyloxirane
SMILESCC=CC1(CCN=C=O)CO1
InChIInChI=1S/C8H11NO2/c1-2-3-8(6-11-8)4-5-9-7-10/h2-3H,4-6H2,1H3
InChIKeyPJQVGKAXYPEGQP-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.06
Rot. Bonds4

About 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane

2-(2-isocyanatoethyl)-2-prop-1-enyloxirane (PubChem CID 151466966) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane.

Molecular Properties

Compound Name2-(2-isocyanatoethyl)-2-prop-1-enyloxirane
PubChem CID151466966
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name2-(2-isocyanatoethyl)-2-prop-1-enyloxirane
SMILESCC=CC1(CCN=C=O)CO1
InChIInChI=1S/C8H11NO2/c1-2-3-8(6-11-8)4-5-9-7-10/h2-3H,4-6H2,1H3
InChIKeyPJQVGKAXYPEGQP-UHFFFAOYSA-N
XLogP1.06
TPSA41.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane?
The IUPAC name of 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane (CID 151466966) is 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane.
What is the SMILES notation for 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane?
The canonical SMILES for 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane is CC=CC1(CCN=C=O)CO1.
What is the InChIKey of 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane?
The InChIKey is PJQVGKAXYPEGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-2-3-8(6-11-8)4-5-9-7-10/h2-3H,4-6H2,1H3.
What are the key properties of 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane?
2-(2-isocyanatoethyl)-2-prop-1-enyloxirane has a molecular weight of 153.18 g/mol, XLogP of 1.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethyl)-2-prop-1-enyloxirane is sourced from PubChem (CID 151466966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).