2-methylpropyl 3,4-dichlorobenzoate

C11H12Cl2O2 — CID 82186391

IUPAC2-methylpropyl 3,4-dichlorobenzoate
SMILESCC(C)COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O2/c1-7(2)6-15-11(14)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyWZGVVOHTUWXVCO-UHFFFAOYSA-N
MW247.12 g/mol
LogP3.81
Rot. Bonds3

About 2-methylpropyl 3,4-dichlorobenzoate

2-methylpropyl 3,4-dichlorobenzoate (PubChem CID 82186391) has the molecular formula C11H12Cl2O2 and a molecular weight of 247.12 g/mol. Its IUPAC name is 2-methylpropyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 3,4-dichlorobenzoate
PubChem CID82186391
Molecular FormulaC11H12Cl2O2
Molecular Weight247.12 g/mol
Exact Mass246.02
IUPAC Name2-methylpropyl 3,4-dichlorobenzoate
SMILESCC(C)COC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C11H12Cl2O2/c1-7(2)6-15-11(14)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3
InChIKeyWZGVVOHTUWXVCO-UHFFFAOYSA-N
XLogP3.81
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.12
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methylpropyl 4-amino-3,5-dichlorobenzoate
CID 10967287
3,4-dichloro-N-(2-methylpropoxy)benzamide
CID 115409805
2-methylpropyl 2-[(3,4-dichlorobenzoyl)amino]acetate
CID 24657372
2-oxopropyl 3,4-dichlorobenzoate
CID 954374
2-methylpropyl 4-aminobenzoate
CID 23616374
2-methylpropyl 3,4-diethoxybenzoate
CID 82186382
1-O-methyl 3-O-(2-methylpropyl) benzene-1,3-dicarboxylate
CID 22571196
2-methylpropyl 3-aminobenzoate
CID 15914844
heptyl 3,4-dichlorobenzoate
CID 122397829
2-methylpropyl 4-(hydroxymethyl)benzoate
CID 150293038
cesium 4-(2-methylpropoxycarbonyl)benzoate
CID 175246197
2-(2-methylpropoxy)ethyl 4-chloro-3-chlorosulfonylbenzoate
CID 106450840

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3,4-dichlorobenzoate?
The IUPAC name of 2-methylpropyl 3,4-dichlorobenzoate (CID 82186391) is 2-methylpropyl 3,4-dichlorobenzoate.
What is the SMILES notation for 2-methylpropyl 3,4-dichlorobenzoate?
The canonical SMILES for 2-methylpropyl 3,4-dichlorobenzoate is CC(C)COC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-methylpropyl 3,4-dichlorobenzoate?
The InChIKey is WZGVVOHTUWXVCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2O2/c1-7(2)6-15-11(14)8-3-4-9(12)10(13)5-8/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-methylpropyl 3,4-dichlorobenzoate?
2-methylpropyl 3,4-dichlorobenzoate has a molecular weight of 247.12 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3,4-dichlorobenzoate is sourced from PubChem (CID 82186391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).