iodomethyl 2,5-dimethylbenzoate

C10H11IO2 — CID 23448965

IUPACiodomethyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCI)c1
InChIInChI=1S/C10H11IO2/c1-7-3-4-8(2)9(5-7)10(12)13-6-11/h3-5H,6H2,1-2H3
InChIKeyQVJJZICVDGFGTM-UHFFFAOYSA-N
MW290.10 g/mol
LogP2.85
Rot. Bonds2

About iodomethyl 2,5-dimethylbenzoate

iodomethyl 2,5-dimethylbenzoate (PubChem CID 23448965) has the molecular formula C10H11IO2 and a molecular weight of 290.10 g/mol. Its IUPAC name is iodomethyl 2,5-dimethylbenzoate.

Molecular Properties

Compound Nameiodomethyl 2,5-dimethylbenzoate
PubChem CID23448965
Molecular FormulaC10H11IO2
Molecular Weight290.10 g/mol
Exact Mass289.98
IUPAC Nameiodomethyl 2,5-dimethylbenzoate
SMILESCc1ccc(C)c(C(=O)OCI)c1
InChIInChI=1S/C10H11IO2/c1-7-3-4-8(2)9(5-7)10(12)13-6-11/h3-5H,6H2,1-2H3
InChIKeyQVJJZICVDGFGTM-UHFFFAOYSA-N
XLogP2.85
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 ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropyl 2,5-dimethylbenzoate
CID 101290090
[2-(dimethylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 17422299
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 2,5-dimethylbenzoate
CID 2519588
[2-(carbamoylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519687
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519664
nitroso 2,5-dimethylbenzoate
CID 175399120
2-[ethoxycarbonyl(methyl)amino]ethyl 2,5-dimethylbenzoate
CID 86937874
(2-anilino-2-oxoethyl) 2,5-dimethylbenzoate
CID 2519928
[2-(2-bromophenyl)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2345743
2,2-dimethylpropyl 2,5-dimethylbenzenecarboperoxoate
CID 173266764
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 2,5-dimethylbenzoate
CID 23732985
ethane;ethyl 5-fluoro-2-methylbenzoate
CID 143556291

Frequently Asked Questions

What is the IUPAC name of iodomethyl 2,5-dimethylbenzoate?
The IUPAC name of iodomethyl 2,5-dimethylbenzoate (CID 23448965) is iodomethyl 2,5-dimethylbenzoate.
What is the SMILES notation for iodomethyl 2,5-dimethylbenzoate?
The canonical SMILES for iodomethyl 2,5-dimethylbenzoate is Cc1ccc(C)c(C(=O)OCI)c1.
What is the InChIKey of iodomethyl 2,5-dimethylbenzoate?
The InChIKey is QVJJZICVDGFGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IO2/c1-7-3-4-8(2)9(5-7)10(12)13-6-11/h3-5H,6H2,1-2H3.
What are the key properties of iodomethyl 2,5-dimethylbenzoate?
iodomethyl 2,5-dimethylbenzoate has a molecular weight of 290.10 g/mol, XLogP of 2.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iodomethyl 2,5-dimethylbenzoate is sourced from PubChem (CID 23448965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).