iodo (4-methylphenyl)methyl carbonate

C9H9IO3 — CID 170151158

IUPACiodo (4-methylphenyl)methyl carbonate
SMILESCc1ccc(COC(=O)OI)cc1
InChIInChI=1S/C9H9IO3/c1-7-2-4-8(5-3-7)6-12-9(11)13-10/h2-5H,6H2,1H3
InChIKeyRVUWOVCFVPQWRP-UHFFFAOYSA-N
MW292.07 g/mol
LogP3.00
Rot. Bonds2

About iodo (4-methylphenyl)methyl carbonate

iodo (4-methylphenyl)methyl carbonate (PubChem CID 170151158) has the molecular formula C9H9IO3 and a molecular weight of 292.07 g/mol. Its IUPAC name is iodo (4-methylphenyl)methyl carbonate.

Molecular Properties

Compound Nameiodo (4-methylphenyl)methyl carbonate
PubChem CID170151158
Molecular FormulaC9H9IO3
Molecular Weight292.07 g/mol
Exact Mass291.96
IUPAC Nameiodo (4-methylphenyl)methyl carbonate
SMILESCc1ccc(COC(=O)OI)cc1
InChIInChI=1S/C9H9IO3/c1-7-2-4-8(5-3-7)6-12-9(11)13-10/h2-5H,6H2,1H3
InChIKeyRVUWOVCFVPQWRP-UHFFFAOYSA-N
XLogP3.00
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.07
LogP ≤ 53.00
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

tert-butyl (4-methylphenyl)methyl carbonate
CID 25140703
1-O-ethyl 4-O-[(4-methylphenyl)methyl] butanedioate
CID 91703852
(2,5-dihydroxypyrrol-1-yl) (4-methylphenyl)methyl carbonate
CID 91471476
(4-methylphenyl)methyl 2-chloroacetate
CID 11275652
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891
(4-methylphenyl)methyl (2S)-2,3-dimethylbutanoate
CID 59174150
(4-methylphenyl)methyl 2-[hydroxy-[2-[(4-methylphenyl)methoxy]-2-oxoethyl]amino]acetate
CID 144833958
(4-methylphenyl)methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 55303928
benzyl (4-methylphenyl) carbonate
CID 118690287
(4-methylphenyl)methyl 3-phenylpropyl carbonate
CID 22889315
bis(2,5-dioxopyrrolidin-1-yl) carbonate;(2,5-dioxopyrrolidin-1-yl) (4-methylphenyl)methyl carbonate
CID 162254315
(4-methylphenyl)methyl 5-amino-2-oxopentanoate
CID 141463873

Frequently Asked Questions

What is the IUPAC name of iodo (4-methylphenyl)methyl carbonate?
The IUPAC name of iodo (4-methylphenyl)methyl carbonate (CID 170151158) is iodo (4-methylphenyl)methyl carbonate.
What is the SMILES notation for iodo (4-methylphenyl)methyl carbonate?
The canonical SMILES for iodo (4-methylphenyl)methyl carbonate is Cc1ccc(COC(=O)OI)cc1.
What is the InChIKey of iodo (4-methylphenyl)methyl carbonate?
The InChIKey is RVUWOVCFVPQWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO3/c1-7-2-4-8(5-3-7)6-12-9(11)13-10/h2-5H,6H2,1H3.
What are the key properties of iodo (4-methylphenyl)methyl carbonate?
iodo (4-methylphenyl)methyl carbonate has a molecular weight of 292.07 g/mol, XLogP of 3.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo (4-methylphenyl)methyl carbonate is sourced from PubChem (CID 170151158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).