propan-2-yl 3-chlorobenzoate

C10H11ClO2 — CID 523820

IUPACpropan-2-yl 3-chlorobenzoate
SMILESCC(C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,1-2H3
InChIKeyWDIWPDMGFDKALY-UHFFFAOYSA-N
MW198.65 g/mol
LogP2.91
Rot. Bonds2

About propan-2-yl 3-chlorobenzoate

propan-2-yl 3-chlorobenzoate (PubChem CID 523820) has the molecular formula C10H11ClO2 and a molecular weight of 198.65 g/mol. Its IUPAC name is propan-2-yl 3-chlorobenzoate.

Molecular Properties

Compound Namepropan-2-yl 3-chlorobenzoate
PubChem CID523820
Molecular FormulaC10H11ClO2
Molecular Weight198.65 g/mol
Exact Mass198.04
IUPAC Namepropan-2-yl 3-chlorobenzoate
SMILESCC(C)OC(=O)c1cccc(Cl)c1
InChIInChI=1S/C10H11ClO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,1-2H3
InChIKeyWDIWPDMGFDKALY-UHFFFAOYSA-N
XLogP2.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-chlorobenzoate?
The IUPAC name of propan-2-yl 3-chlorobenzoate (CID 523820) is propan-2-yl 3-chlorobenzoate.
What is the SMILES notation for propan-2-yl 3-chlorobenzoate?
The canonical SMILES for propan-2-yl 3-chlorobenzoate is CC(C)OC(=O)c1cccc(Cl)c1.
What is the InChIKey of propan-2-yl 3-chlorobenzoate?
The InChIKey is WDIWPDMGFDKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClO2/c1-7(2)13-10(12)8-4-3-5-9(11)6-8/h3-7H,1-2H3.
What are the key properties of propan-2-yl 3-chlorobenzoate?
propan-2-yl 3-chlorobenzoate has a molecular weight of 198.65 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-chlorobenzoate is sourced from PubChem (CID 523820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).