ethyl 3-iodo-5-methylbenzoate

C10H11IO2 — CID 79018034

IUPACethyl 3-iodo-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(I)c1
InChIInChI=1S/C10H11IO2/c1-3-13-10(12)8-4-7(2)5-9(11)6-8/h4-6H,3H2,1-2H3
InChIKeyVLRLQODPTALXMM-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.78
Rot. Bonds2

About ethyl 3-iodo-5-methylbenzoate

ethyl 3-iodo-5-methylbenzoate (PubChem CID 79018034) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is ethyl 3-iodo-5-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-iodo-5-methylbenzoate
PubChem CID79018034
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Nameethyl 3-iodo-5-methylbenzoate
SMILESCCOC(=O)c1cc(C)cc(I)c1
InChIInChI=1S/C10H11IO2/c1-3-13-10(12)8-4-7(2)5-9(11)6-8/h4-6H,3H2,1-2H3
InChIKeyVLRLQODPTALXMM-UHFFFAOYSA-N
XLogP2.78
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.10
LogP ≤ 52.78
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-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
ethyl 4-[3-(4-ethylphenyl)-5-iodophenyl]benzoate
CID 126752162
ethyl 3,4,5-trichlorobenzoate
CID 14692896
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 3,5-bis(aminomethyl)benzoate
CID 174906778
ethyl 4-iodo-2,6-dimethoxybenzoate
CID 22933011

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-5-methylbenzoate?
The IUPAC name of ethyl 3-iodo-5-methylbenzoate (CID 79018034) is ethyl 3-iodo-5-methylbenzoate.
What is the SMILES notation for ethyl 3-iodo-5-methylbenzoate?
The canonical SMILES for ethyl 3-iodo-5-methylbenzoate is CCOC(=O)c1cc(C)cc(I)c1.
What is the InChIKey of ethyl 3-iodo-5-methylbenzoate?
The InChIKey is VLRLQODPTALXMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2/c1-3-13-10(12)8-4-7(2)5-9(11)6-8/h4-6H,3H2,1-2H3.
What are the key properties of ethyl 3-iodo-5-methylbenzoate?
ethyl 3-iodo-5-methylbenzoate has a molecular weight of 290.10 g/mol, XLogP of 2.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-5-methylbenzoate is sourced from PubChem (CID 79018034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).