2-isocyanato-5-propan-2-ylfuran

C8H9NO2 — CID 83914058

IUPAC2-isocyanato-5-propan-2-ylfuran
SMILESCC(C)c1ccc(N=C=O)o1
InChIInChI=1S/C8H9NO2/c1-6(2)7-3-4-8(11-7)9-5-10/h3-4,6H,1-2H3
InChIKeyWGCSTCJYNZDWGB-UHFFFAOYSA-N
MW151.16 g/mol
LogP2.37
Rot. Bonds2

About 2-isocyanato-5-propan-2-ylfuran

2-isocyanato-5-propan-2-ylfuran (PubChem CID 83914058) has the molecular formula C8H9NO2 and a molecular weight of 151.16 g/mol. Its IUPAC name is 2-isocyanato-5-propan-2-ylfuran.

Molecular Properties

Compound Name2-isocyanato-5-propan-2-ylfuran
PubChem CID83914058
Molecular FormulaC8H9NO2
Molecular Weight151.16 g/mol
Exact Mass151.06
IUPAC Name2-isocyanato-5-propan-2-ylfuran
SMILESCC(C)c1ccc(N=C=O)o1
InChIInChI=1S/C8H9NO2/c1-6(2)7-3-4-8(11-7)9-5-10/h3-4,6H,1-2H3
InChIKeyWGCSTCJYNZDWGB-UHFFFAOYSA-N
XLogP2.37
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.16
LogP ≤ 52.37
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-5-propan-2-ylfuran?
The IUPAC name of 2-isocyanato-5-propan-2-ylfuran (CID 83914058) is 2-isocyanato-5-propan-2-ylfuran.
What is the SMILES notation for 2-isocyanato-5-propan-2-ylfuran?
The canonical SMILES for 2-isocyanato-5-propan-2-ylfuran is CC(C)c1ccc(N=C=O)o1.
What is the InChIKey of 2-isocyanato-5-propan-2-ylfuran?
The InChIKey is WGCSTCJYNZDWGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO2/c1-6(2)7-3-4-8(11-7)9-5-10/h3-4,6H,1-2H3.
What are the key properties of 2-isocyanato-5-propan-2-ylfuran?
2-isocyanato-5-propan-2-ylfuran has a molecular weight of 151.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-5-propan-2-ylfuran is sourced from PubChem (CID 83914058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).