ethyl 2-chloro-4,5-dimethylbenzoate

C11H13ClO2 — CID 82550536

IUPACethyl 2-chloro-4,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-4-14-11(13)9-5-7(2)8(3)6-10(9)12/h5-6H,4H2,1-3H3
InChIKeyXNZICQQEUVAHHK-UHFFFAOYSA-N
MW212.68 g/mol
LogP3.13
Rot. Bonds2

About ethyl 2-chloro-4,5-dimethylbenzoate

ethyl 2-chloro-4,5-dimethylbenzoate (PubChem CID 82550536) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is ethyl 2-chloro-4,5-dimethylbenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4,5-dimethylbenzoate
PubChem CID82550536
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Nameethyl 2-chloro-4,5-dimethylbenzoate
SMILESCCOC(=O)c1cc(C)c(C)cc1Cl
InChIInChI=1S/C11H13ClO2/c1-4-14-11(13)9-5-7(2)8(3)6-10(9)12/h5-6H,4H2,1-3H3
InChIKeyXNZICQQEUVAHHK-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4,5-dimethylbenzoate?
The IUPAC name of ethyl 2-chloro-4,5-dimethylbenzoate (CID 82550536) is ethyl 2-chloro-4,5-dimethylbenzoate.
What is the SMILES notation for ethyl 2-chloro-4,5-dimethylbenzoate?
The canonical SMILES for ethyl 2-chloro-4,5-dimethylbenzoate is CCOC(=O)c1cc(C)c(C)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4,5-dimethylbenzoate?
The InChIKey is XNZICQQEUVAHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-4-14-11(13)9-5-7(2)8(3)6-10(9)12/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 2-chloro-4,5-dimethylbenzoate?
ethyl 2-chloro-4,5-dimethylbenzoate has a molecular weight of 212.68 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4,5-dimethylbenzoate is sourced from PubChem (CID 82550536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).