5-tert-butylfuran-2-carbonyl chloride

C9H11ClO2 — CID 21449980

IUPAC5-tert-butylfuran-2-carbonyl chloride
SMILESCC(C)(C)c1ccc(C(=O)Cl)o1
InChIInChI=1S/C9H11ClO2/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3
InChIKeyAAOMMTQABPVSFY-UHFFFAOYSA-N
MW186.64 g/mol
LogP2.96
Rot. Bonds1

About 5-tert-butylfuran-2-carbonyl chloride

5-tert-butylfuran-2-carbonyl chloride (PubChem CID 21449980) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 5-tert-butylfuran-2-carbonyl chloride.

Molecular Properties

Compound Name5-tert-butylfuran-2-carbonyl chloride
PubChem CID21449980
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name5-tert-butylfuran-2-carbonyl chloride
SMILESCC(C)(C)c1ccc(C(=O)Cl)o1
InChIInChI=1S/C9H11ClO2/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3
InChIKeyAAOMMTQABPVSFY-UHFFFAOYSA-N
XLogP2.96
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butylfuran-2-carbonyl chloride?
The IUPAC name of 5-tert-butylfuran-2-carbonyl chloride (CID 21449980) is 5-tert-butylfuran-2-carbonyl chloride.
What is the SMILES notation for 5-tert-butylfuran-2-carbonyl chloride?
The canonical SMILES for 5-tert-butylfuran-2-carbonyl chloride is CC(C)(C)c1ccc(C(=O)Cl)o1.
What is the InChIKey of 5-tert-butylfuran-2-carbonyl chloride?
The InChIKey is AAOMMTQABPVSFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-9(2,3)7-5-4-6(12-7)8(10)11/h4-5H,1-3H3.
What are the key properties of 5-tert-butylfuran-2-carbonyl chloride?
5-tert-butylfuran-2-carbonyl chloride has a molecular weight of 186.64 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butylfuran-2-carbonyl chloride is sourced from PubChem (CID 21449980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).