methyl 2-chloro-2-(3-iodophenyl)acetate

C9H8ClIO2 — CID 126977832

IUPACmethyl 2-chloro-2-(3-iodophenyl)acetate
SMILESCOC(=O)C(Cl)c1cccc(I)c1
InChIInChI=1S/C9H8ClIO2/c1-13-9(12)8(10)6-3-2-4-7(11)5-6/h2-5,8H,1H3
InChIKeySCFMUSZOQVUQBN-UHFFFAOYSA-N
MW310.52 g/mol
LogP2.74
Rot. Bonds2

About methyl 2-chloro-2-(3-iodophenyl)acetate

methyl 2-chloro-2-(3-iodophenyl)acetate (PubChem CID 126977832) has the molecular formula C9H8ClIO2 and a molecular weight of 310.52 g/mol. Its IUPAC name is methyl 2-chloro-2-(3-iodophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-chloro-2-(3-iodophenyl)acetate
PubChem CID126977832
Molecular FormulaC9H8ClIO2
Molecular Weight310.52 g/mol
Exact Mass309.93
IUPAC Namemethyl 2-chloro-2-(3-iodophenyl)acetate
SMILESCOC(=O)C(Cl)c1cccc(I)c1
InChIInChI=1S/C9H8ClIO2/c1-13-9(12)8(10)6-3-2-4-7(11)5-6/h2-5,8H,1H3
InChIKeySCFMUSZOQVUQBN-UHFFFAOYSA-N
XLogP2.74
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 52.74
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

methyl 2-chloro-2-(3-cyclopropylphenyl)acetate
CID 79979811
methyl 2-anilino-2-(3-iodophenyl)acetate
CID 114283019
methyl 2-chloro-2-(3,4-dimethylphenyl)acetate
CID 62224922
methyl 2-(3-iodophenyl)hex-5-enoate
CID 171078337
methyl (3S)-3-amino-3-(3-iodophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171249940
methyl 2-[(3-iodobenzoyl)amino]-2-phenylacetate
CID 62109863
methyl 2-chloro-2-(4-phenylphenyl)acetate
CID 55048098
methyl 2-chloro-2-[4-(difluoromethyl)phenyl]acetate
CID 115525358
methyl (2R)-2-chloro-2-(3,5-dimethoxyphenyl)acetate
CID 94376627
3-(3-iodophenyl)butan-2-one
CID 72942997
methyl 2-(3-iodophenyl)-6,6-dimethyl-7-oxoheptanoate
CID 174253201
methyl 2-[3-(2-methoxy-1-nitroso-2-oxoethyl)phenyl]-2-nitrosoacetate
CID 91900402

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-(3-iodophenyl)acetate?
The IUPAC name of methyl 2-chloro-2-(3-iodophenyl)acetate (CID 126977832) is methyl 2-chloro-2-(3-iodophenyl)acetate.
What is the SMILES notation for methyl 2-chloro-2-(3-iodophenyl)acetate?
The canonical SMILES for methyl 2-chloro-2-(3-iodophenyl)acetate is COC(=O)C(Cl)c1cccc(I)c1.
What is the InChIKey of methyl 2-chloro-2-(3-iodophenyl)acetate?
The InChIKey is SCFMUSZOQVUQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO2/c1-13-9(12)8(10)6-3-2-4-7(11)5-6/h2-5,8H,1H3.
What are the key properties of methyl 2-chloro-2-(3-iodophenyl)acetate?
methyl 2-chloro-2-(3-iodophenyl)acetate has a molecular weight of 310.52 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-(3-iodophenyl)acetate is sourced from PubChem (CID 126977832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).