ethyl 3-chloro-5-iodo-2-methylbenzoate

C10H10ClIO2 — CID 107097679

IUPACethyl 3-chloro-5-iodo-2-methylbenzoate
SMILESCCOC(=O)c1cc(I)cc(Cl)c1C
InChIInChI=1S/C10H10ClIO2/c1-3-14-10(13)8-4-7(12)5-9(11)6(8)2/h4-5H,3H2,1-2H3
InChIKeyFGQOEDNWVOUWNH-UHFFFAOYSA-N
MW324.55 g/mol
LogP3.43
Rot. Bonds2

About ethyl 3-chloro-5-iodo-2-methylbenzoate

ethyl 3-chloro-5-iodo-2-methylbenzoate (PubChem CID 107097679) has the molecular formula C10H10ClIO2 and a molecular weight of 324.55 g/mol. Its IUPAC name is ethyl 3-chloro-5-iodo-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-chloro-5-iodo-2-methylbenzoate
PubChem CID107097679
Molecular FormulaC10H10ClIO2
Molecular Weight324.55 g/mol
Exact Mass323.94
IUPAC Nameethyl 3-chloro-5-iodo-2-methylbenzoate
SMILESCCOC(=O)c1cc(I)cc(Cl)c1C
InChIInChI=1S/C10H10ClIO2/c1-3-14-10(13)8-4-7(12)5-9(11)6(8)2/h4-5H,3H2,1-2H3
InChIKeyFGQOEDNWVOUWNH-UHFFFAOYSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.55
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 3,5-dichloro-2-iodobenzoate
CID 75361260
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
ethyl 2-amino-3,5-dichlorobenzoate
CID 15087809
ethyl 2-chloro-4,5-dihydroxybenzoate
CID 54196354
ethyl 2,5-dibromo-3-chlorobenzoate
CID 114374037
ethyl 2-fluoro-5-iodo-3-methoxybenzoate
CID 164891233
ethyl 2,4,6-trichlorobenzoate
CID 91733956
ethyl 5-iodo-2-sulfamoylbenzoate
CID 19376834
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056

Frequently Asked Questions

What is the IUPAC name of ethyl 3-chloro-5-iodo-2-methylbenzoate?
The IUPAC name of ethyl 3-chloro-5-iodo-2-methylbenzoate (CID 107097679) is ethyl 3-chloro-5-iodo-2-methylbenzoate.
What is the SMILES notation for ethyl 3-chloro-5-iodo-2-methylbenzoate?
The canonical SMILES for ethyl 3-chloro-5-iodo-2-methylbenzoate is CCOC(=O)c1cc(I)cc(Cl)c1C.
What is the InChIKey of ethyl 3-chloro-5-iodo-2-methylbenzoate?
The InChIKey is FGQOEDNWVOUWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClIO2/c1-3-14-10(13)8-4-7(12)5-9(11)6(8)2/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 3-chloro-5-iodo-2-methylbenzoate?
ethyl 3-chloro-5-iodo-2-methylbenzoate has a molecular weight of 324.55 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-chloro-5-iodo-2-methylbenzoate is sourced from PubChem (CID 107097679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).