2-chloro-5-(2-isocyanatopropan-2-yl)furan

C8H8ClNO2 — CID 105441911

IUPAC2-chloro-5-(2-isocyanatopropan-2-yl)furan
SMILESCC(C)(N=C=O)c1ccc(Cl)o1
InChIInChI=1S/C8H8ClNO2/c1-8(2,10-5-11)6-3-4-7(9)12-6/h3-4H,1-2H3
InChIKeyDTNSFQKJUJABJL-UHFFFAOYSA-N
MW185.61 g/mol
LogP2.50
Rot. Bonds2

About 2-chloro-5-(2-isocyanatopropan-2-yl)furan

2-chloro-5-(2-isocyanatopropan-2-yl)furan (PubChem CID 105441911) has the molecular formula C8H8ClNO2 and a molecular weight of 185.61 g/mol. Its IUPAC name is 2-chloro-5-(2-isocyanatopropan-2-yl)furan.

Molecular Properties

Compound Name2-chloro-5-(2-isocyanatopropan-2-yl)furan
PubChem CID105441911
Molecular FormulaC8H8ClNO2
Molecular Weight185.61 g/mol
Exact Mass185.02
IUPAC Name2-chloro-5-(2-isocyanatopropan-2-yl)furan
SMILESCC(C)(N=C=O)c1ccc(Cl)o1
InChIInChI=1S/C8H8ClNO2/c1-8(2,10-5-11)6-3-4-7(9)12-6/h3-4H,1-2H3
InChIKeyDTNSFQKJUJABJL-UHFFFAOYSA-N
XLogP2.50
TPSA42.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.61
LogP ≤ 52.50
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-chloro-5-(2-isocyanatopropan-2-yl)furan?
The IUPAC name of 2-chloro-5-(2-isocyanatopropan-2-yl)furan (CID 105441911) is 2-chloro-5-(2-isocyanatopropan-2-yl)furan.
What is the SMILES notation for 2-chloro-5-(2-isocyanatopropan-2-yl)furan?
The canonical SMILES for 2-chloro-5-(2-isocyanatopropan-2-yl)furan is CC(C)(N=C=O)c1ccc(Cl)o1.
What is the InChIKey of 2-chloro-5-(2-isocyanatopropan-2-yl)furan?
The InChIKey is DTNSFQKJUJABJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClNO2/c1-8(2,10-5-11)6-3-4-7(9)12-6/h3-4H,1-2H3.
What are the key properties of 2-chloro-5-(2-isocyanatopropan-2-yl)furan?
2-chloro-5-(2-isocyanatopropan-2-yl)furan has a molecular weight of 185.61 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-(2-isocyanatopropan-2-yl)furan is sourced from PubChem (CID 105441911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).