3-(1-isocyanatoethyl)-2,5-dimethylfuran

C9H11NO2 — CID 54595275

IUPAC3-(1-isocyanatoethyl)-2,5-dimethylfuran
SMILESCc1cc(C(C)N=C=O)c(C)o1
InChIInChI=1S/C9H11NO2/c1-6-4-9(8(3)12-6)7(2)10-5-11/h4,7H,1-3H3
InChIKeyLTUANKOTZLSCIH-UHFFFAOYSA-N
MW165.19 g/mol
LogP2.29
Rot. Bonds2

About 3-(1-isocyanatoethyl)-2,5-dimethylfuran

3-(1-isocyanatoethyl)-2,5-dimethylfuran (PubChem CID 54595275) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is 3-(1-isocyanatoethyl)-2,5-dimethylfuran.

Molecular Properties

Compound Name3-(1-isocyanatoethyl)-2,5-dimethylfuran
PubChem CID54595275
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name3-(1-isocyanatoethyl)-2,5-dimethylfuran
SMILESCc1cc(C(C)N=C=O)c(C)o1
InChIInChI=1S/C9H11NO2/c1-6-4-9(8(3)12-6)7(2)10-5-11/h4,7H,1-3H3
InChIKeyLTUANKOTZLSCIH-UHFFFAOYSA-N
XLogP2.29
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 52.29
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 3-(1-isocyanatoethyl)-2,5-dimethylfuran?
The IUPAC name of 3-(1-isocyanatoethyl)-2,5-dimethylfuran (CID 54595275) is 3-(1-isocyanatoethyl)-2,5-dimethylfuran.
What is the SMILES notation for 3-(1-isocyanatoethyl)-2,5-dimethylfuran?
The canonical SMILES for 3-(1-isocyanatoethyl)-2,5-dimethylfuran is Cc1cc(C(C)N=C=O)c(C)o1.
What is the InChIKey of 3-(1-isocyanatoethyl)-2,5-dimethylfuran?
The InChIKey is LTUANKOTZLSCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-6-4-9(8(3)12-6)7(2)10-5-11/h4,7H,1-3H3.
What are the key properties of 3-(1-isocyanatoethyl)-2,5-dimethylfuran?
3-(1-isocyanatoethyl)-2,5-dimethylfuran has a molecular weight of 165.19 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-isocyanatoethyl)-2,5-dimethylfuran is sourced from PubChem (CID 54595275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).