ethyl 2-iodo-6-propanoylbenzoate

C12H13IO3 — CID 134641127

IUPACethyl 2-iodo-6-propanoylbenzoate
SMILESCCOC(=O)c1c(I)cccc1C(=O)CC
InChIInChI=1S/C12H13IO3/c1-3-10(14)8-6-5-7-9(13)11(8)12(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyYKXLSHQDWJSLQW-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.06
Rot. Bonds4

About ethyl 2-iodo-6-propanoylbenzoate

ethyl 2-iodo-6-propanoylbenzoate (PubChem CID 134641127) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is ethyl 2-iodo-6-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 2-iodo-6-propanoylbenzoate
PubChem CID134641127
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Nameethyl 2-iodo-6-propanoylbenzoate
SMILESCCOC(=O)c1c(I)cccc1C(=O)CC
InChIInChI=1S/C12H13IO3/c1-3-10(14)8-6-5-7-9(13)11(8)12(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyYKXLSHQDWJSLQW-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
ethyl 2-formyl-3-propanoylbenzoate
CID 134642892
ethyl 3-methoxy-2-propanoylbenzoate
CID 134642585
ethyl 2-(3-bromo-2-oxopropyl)-6-iodobenzoate
CID 134642723
ethyl 2,6-dimethylbenzoate
CID 520807
ethyl 2-amino-6-iodo-3-methylbenzoate
CID 102741909
3-amino-2-ethoxycarbonylbenzoic acid
CID 91873809
ethyl 2-(3-chloro-2-oxopropyl)-3-iodobenzoate
CID 134641105
ethyl 2,6-difluorobenzoate
CID 519631
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-bromo-6-propanoylbenzoate
CID 134649729
1-(2-iodo-6-methylsulfanylphenyl)propan-1-one
CID 118843566

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-6-propanoylbenzoate?
The IUPAC name of ethyl 2-iodo-6-propanoylbenzoate (CID 134641127) is ethyl 2-iodo-6-propanoylbenzoate.
What is the SMILES notation for ethyl 2-iodo-6-propanoylbenzoate?
The canonical SMILES for ethyl 2-iodo-6-propanoylbenzoate is CCOC(=O)c1c(I)cccc1C(=O)CC.
What is the InChIKey of ethyl 2-iodo-6-propanoylbenzoate?
The InChIKey is YKXLSHQDWJSLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-3-10(14)8-6-5-7-9(13)11(8)12(15)16-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-iodo-6-propanoylbenzoate?
ethyl 2-iodo-6-propanoylbenzoate has a molecular weight of 332.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-6-propanoylbenzoate is sourced from PubChem (CID 134641127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).