propan-2-yl 4-carbonochloridoylbenzoate

C11H11ClO3 — CID 91331513

IUPACpropan-2-yl 4-carbonochloridoylbenzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(2)15-11(14)9-5-3-8(4-6-9)10(12)13/h3-7H,1-2H3
InChIKeyGVASTUDXRBUCDT-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.63
Rot. Bonds3

About propan-2-yl 4-carbonochloridoylbenzoate

propan-2-yl 4-carbonochloridoylbenzoate (PubChem CID 91331513) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is propan-2-yl 4-carbonochloridoylbenzoate.

Molecular Properties

Compound Namepropan-2-yl 4-carbonochloridoylbenzoate
PubChem CID91331513
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namepropan-2-yl 4-carbonochloridoylbenzoate
SMILESCC(C)OC(=O)c1ccc(C(=O)Cl)cc1
InChIInChI=1S/C11H11ClO3/c1-7(2)15-11(14)9-5-3-8(4-6-9)10(12)13/h3-7H,1-2H3
InChIKeyGVASTUDXRBUCDT-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-carbonochloridoylbenzoate?
The IUPAC name of propan-2-yl 4-carbonochloridoylbenzoate (CID 91331513) is propan-2-yl 4-carbonochloridoylbenzoate.
What is the SMILES notation for propan-2-yl 4-carbonochloridoylbenzoate?
The canonical SMILES for propan-2-yl 4-carbonochloridoylbenzoate is CC(C)OC(=O)c1ccc(C(=O)Cl)cc1.
What is the InChIKey of propan-2-yl 4-carbonochloridoylbenzoate?
The InChIKey is GVASTUDXRBUCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-7(2)15-11(14)9-5-3-8(4-6-9)10(12)13/h3-7H,1-2H3.
What are the key properties of propan-2-yl 4-carbonochloridoylbenzoate?
propan-2-yl 4-carbonochloridoylbenzoate has a molecular weight of 226.66 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-carbonochloridoylbenzoate is sourced from PubChem (CID 91331513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).