methyl 2,3-dichloro-4-iodobenzoate

C8H5Cl2IO2 — CID 134104394

IUPACmethyl 2,3-dichloro-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl2IO2/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3H,1H3
InChIKeyFWQURFYRLXZUBM-UHFFFAOYSA-N
MW330.94 g/mol
LogP3.38
Rot. Bonds1

About methyl 2,3-dichloro-4-iodobenzoate

methyl 2,3-dichloro-4-iodobenzoate (PubChem CID 134104394) has the molecular formula C8H5Cl2IO2 and a molecular weight of 330.94 g/mol. Its IUPAC name is methyl 2,3-dichloro-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 2,3-dichloro-4-iodobenzoate
PubChem CID134104394
Molecular FormulaC8H5Cl2IO2
Molecular Weight330.94 g/mol
Exact Mass329.87
IUPAC Namemethyl 2,3-dichloro-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(Cl)c1Cl
InChIInChI=1S/C8H5Cl2IO2/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3H,1H3
InChIKeyFWQURFYRLXZUBM-UHFFFAOYSA-N
XLogP3.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.94
LogP ≤ 53.38
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 7-chloro-3-iodo-1H-indole-6-carboxylate
CID 178117236
methyl 4-chloro-2,3-diiodobenzoate
CID 131027106
methyl 2-chloro-4-hydroxy-3-methylbenzoate
CID 11820124
methyl 2,4-dichloro-3-fluorobenzoate
CID 121228328
methyl 2-chloro-4-[(3-chloro-2-hydroxypropyl)amino]-3-iodobenzoate
CID 168639740
methyl 3-fluoro-2-hydroxy-4-iodobenzoate
CID 99769876
dimethyl 2-chloro-3-(trifluoromethylsulfonyloxy)benzene-1,4-dicarboxylate
CID 126601709
tetramethyl naphthalene-1,4,5,8-tetracarboxylate
CID 520552
methyl 3-fluoro-4-iodo-2-methoxybenzoate
CID 98041703
methyl 2-chloro-4-[(2-cyanoacetyl)amino]-3-iodobenzoate
CID 168523190
methyl 3-(bromomethyl)-2,4-dichlorobenzoate
CID 15477480
methyl 3-chloro-2-hydroxy-4-methylbenzoate
CID 131421304

Frequently Asked Questions

What is the IUPAC name of methyl 2,3-dichloro-4-iodobenzoate?
The IUPAC name of methyl 2,3-dichloro-4-iodobenzoate (CID 134104394) is methyl 2,3-dichloro-4-iodobenzoate.
What is the SMILES notation for methyl 2,3-dichloro-4-iodobenzoate?
The canonical SMILES for methyl 2,3-dichloro-4-iodobenzoate is COC(=O)c1ccc(I)c(Cl)c1Cl.
What is the InChIKey of methyl 2,3-dichloro-4-iodobenzoate?
The InChIKey is FWQURFYRLXZUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Cl2IO2/c1-13-8(12)4-2-3-5(11)7(10)6(4)9/h2-3H,1H3.
What are the key properties of methyl 2,3-dichloro-4-iodobenzoate?
methyl 2,3-dichloro-4-iodobenzoate has a molecular weight of 330.94 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3-dichloro-4-iodobenzoate is sourced from PubChem (CID 134104394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).