2-[(Z)-4-isocyanatobut-2-enyl]oxolane

C9H13NO2 — CID 117267649

IUPAC2-[(Z)-4-isocyanatobut-2-enyl]oxolane
SMILESO=C=NC/C=C\CC1CCCO1
InChIInChI=1S/C9H13NO2/c11-8-10-6-2-1-4-9-5-3-7-12-9/h1-2,9H,3-7H2/b2-1-
InChIKeyJZGVBJBLVSKAKR-UPHRSURJSA-N
MW167.21 g/mol
LogP1.45
Rot. Bonds4

About 2-[(Z)-4-isocyanatobut-2-enyl]oxolane

2-[(Z)-4-isocyanatobut-2-enyl]oxolane (PubChem CID 117267649) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 2-[(Z)-4-isocyanatobut-2-enyl]oxolane.

Molecular Properties

Compound Name2-[(Z)-4-isocyanatobut-2-enyl]oxolane
PubChem CID117267649
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name2-[(Z)-4-isocyanatobut-2-enyl]oxolane
SMILESO=C=NC/C=C\CC1CCCO1
InChIInChI=1S/C9H13NO2/c11-8-10-6-2-1-4-9-5-3-7-12-9/h1-2,9H,3-7H2/b2-1-
InChIKeyJZGVBJBLVSKAKR-UPHRSURJSA-N
XLogP1.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.45
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-4-isocyanatobut-2-enyl]oxolane?
The IUPAC name of 2-[(Z)-4-isocyanatobut-2-enyl]oxolane (CID 117267649) is 2-[(Z)-4-isocyanatobut-2-enyl]oxolane.
What is the SMILES notation for 2-[(Z)-4-isocyanatobut-2-enyl]oxolane?
The canonical SMILES for 2-[(Z)-4-isocyanatobut-2-enyl]oxolane is O=C=NC/C=C\CC1CCCO1.
What is the InChIKey of 2-[(Z)-4-isocyanatobut-2-enyl]oxolane?
The InChIKey is JZGVBJBLVSKAKR-UPHRSURJSA-N. The full InChI is InChI=1S/C9H13NO2/c11-8-10-6-2-1-4-9-5-3-7-12-9/h1-2,9H,3-7H2/b2-1-.
What are the key properties of 2-[(Z)-4-isocyanatobut-2-enyl]oxolane?
2-[(Z)-4-isocyanatobut-2-enyl]oxolane has a molecular weight of 167.21 g/mol, XLogP of 1.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-4-isocyanatobut-2-enyl]oxolane is sourced from PubChem (CID 117267649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).