methyl 4-chloro-2,3-diiodobenzoate

C8H5ClI2O2 — CID 131027106

IUPACmethyl 4-chloro-2,3-diiodobenzoate
SMILESCOC(=O)c1ccc(Cl)c(I)c1I
InChIInChI=1S/C8H5ClI2O2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3
InChIKeyTVQBPLMQMURPKB-UHFFFAOYSA-N
MW422.39 g/mol
LogP3.34
Rot. Bonds1

About methyl 4-chloro-2,3-diiodobenzoate

methyl 4-chloro-2,3-diiodobenzoate (PubChem CID 131027106) has the molecular formula C8H5ClI2O2 and a molecular weight of 422.39 g/mol. Its IUPAC name is methyl 4-chloro-2,3-diiodobenzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2,3-diiodobenzoate
PubChem CID131027106
Molecular FormulaC8H5ClI2O2
Molecular Weight422.39 g/mol
Exact Mass421.81
IUPAC Namemethyl 4-chloro-2,3-diiodobenzoate
SMILESCOC(=O)c1ccc(Cl)c(I)c1I
InChIInChI=1S/C8H5ClI2O2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3
InChIKeyTVQBPLMQMURPKB-UHFFFAOYSA-N
XLogP3.34
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 2,3-dichloro-4-iodobenzoate
CID 134104394
dimethyl 2-iodo-4-methoxybenzene-1,3-dicarboxylate
CID 121221218
methyl 4-chloro-3-hydroxy-2-methylbenzoate
CID 22559906
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 4-chloro-3-methyl-2-methylsulfanylbenzoate
CID 54088631
methyl 3-bromo-4-chloro-2-hydroxybenzoate
CID 171027268
methyl 3-chloro-6-cyano-2-iodobenzoate
CID 130980799
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 5-amino-2-chlorobenzoate
CID 5200412
methyl 4-chloro-2,3-bis(trifluoromethyl)benzoate
CID 134645652
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2,3-diiodobenzoate?
The IUPAC name of methyl 4-chloro-2,3-diiodobenzoate (CID 131027106) is methyl 4-chloro-2,3-diiodobenzoate.
What is the SMILES notation for methyl 4-chloro-2,3-diiodobenzoate?
The canonical SMILES for methyl 4-chloro-2,3-diiodobenzoate is COC(=O)c1ccc(Cl)c(I)c1I.
What is the InChIKey of methyl 4-chloro-2,3-diiodobenzoate?
The InChIKey is TVQBPLMQMURPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClI2O2/c1-13-8(12)4-2-3-5(9)7(11)6(4)10/h2-3H,1H3.
What are the key properties of methyl 4-chloro-2,3-diiodobenzoate?
methyl 4-chloro-2,3-diiodobenzoate has a molecular weight of 422.39 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2,3-diiodobenzoate is sourced from PubChem (CID 131027106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).