[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

C13H14INO3 — CID 23912620

IUPAC[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C13H14INO3/c1-8-5-11(8)13(17)18-7-12(16)15-10-4-2-3-9(14)6-10/h2-4,6,8,11H,5,7H2,1H3,(H,15,16)
InChIKeyRQGAKSABEXVPBO-UHFFFAOYSA-N
MW359.16 g/mol
LogP2.43
Rot. Bonds4

About [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate

[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (PubChem CID 23912620) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
PubChem CID23912620
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Name[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
SMILESCC1CC1C(=O)OCC(=O)Nc1cccc(I)c1
InChIInChI=1S/C13H14INO3/c1-8-5-11(8)13(17)18-7-12(16)15-10-4-2-3-9(14)6-10/h2-4,6,8,11H,5,7H2,1H3,(H,15,16)
InChIKeyRQGAKSABEXVPBO-UHFFFAOYSA-N
XLogP2.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-[2-(3-acetamidoanilino)-2-oxoethyl] (1S,2S)-2-methylcyclopropane-1-carboxylate
CID 7776746
[2-(3-nitroanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 3586914
cis-[2-(3-cyanoanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020628
[2-(3-iodoanilino)-2-oxoethyl] cyclohexanecarboxylate
CID 2410507
trans-[2-[3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020632
trans-[2-(4-iodo-2-methylanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2359464
trans-[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 8020711
[2-(3-iodoanilino)-2-oxoethyl] 2,2-dimethylpropanoate
CID 23939818
[2-(4-bromoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate
CID 23820553
cis-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1S,2R)-2-methylcyclopropane-1-carboxylate
CID 2097889
trans-[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] (1R,2R)-2-methylcyclopropane-1-carboxylate
CID 2097887
cis-[2-(2,6-dichloroanilino)-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 7778354

Frequently Asked Questions

What is the IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate (CID 23912620) is [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is CC1CC1C(=O)OCC(=O)Nc1cccc(I)c1.
What is the InChIKey of [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
The InChIKey is RQGAKSABEXVPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3/c1-8-5-11(8)13(17)18-7-12(16)15-10-4-2-3-9(14)6-10/h2-4,6,8,11H,5,7H2,1H3,(H,15,16).
What are the key properties of [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate?
[2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate has a molecular weight of 359.16 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-iodoanilino)-2-oxoethyl] 2-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 23912620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).