[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

C13H12Cl2INO3 — CID 2391720

IUPAC[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2ccc(I)cc2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2INO3/c1-12(7-13(12,14)15)11(19)20-6-10(18)17-9-4-2-8(16)3-5-9/h2-5H,6-7H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyLWTNWIIJHIUJEY-GFCCVEGCSA-N
MW428.05 g/mol
LogP3.36
Rot. Bonds4

About [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate

[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (PubChem CID 2391720) has the molecular formula C13H12Cl2INO3 and a molecular weight of 428.05 g/mol. Its IUPAC name is [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
PubChem CID2391720
Molecular FormulaC13H12Cl2INO3
Molecular Weight428.05 g/mol
Exact Mass426.92
IUPAC Name[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
SMILESC[C@]1(C(=O)OCC(=O)Nc2ccc(I)cc2)CC1(Cl)Cl
InChIInChI=1S/C13H12Cl2INO3/c1-12(7-13(12,14)15)11(19)20-6-10(18)17-9-4-2-8(16)3-5-9/h2-5H,6-7H2,1H3,(H,17,18)/t12-/m1/s1
InChIKeyLWTNWIIJHIUJEY-GFCCVEGCSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.05
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 5217667
[2-(4-chloroanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619175
[2-(4-chloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619177
methyl 4-[[2-[(1R)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454627
[2-(3,4-dimethylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619062
[2-(4-ethoxyanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619205
[2-(3,4-dichloroanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619060
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 3884342
[2-(4-butylanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 9454632
propan-2-yl 4-[[2-[(1S)-2,2-dichloro-1-methylcyclopropanecarbonyl]oxyacetyl]amino]benzoate
CID 9454501
[2-(3,4-dimethoxyanilino)-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 2619183
[2-[4-(4-ethylpiperazin-1-yl)anilino]-2-oxoethyl] (1S)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 26288375

Frequently Asked Questions

What is the IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The IUPAC name of [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate (CID 2391720) is [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is C[C@]1(C(=O)OCC(=O)Nc2ccc(I)cc2)CC1(Cl)Cl.
What is the InChIKey of [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
The InChIKey is LWTNWIIJHIUJEY-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H12Cl2INO3/c1-12(7-13(12,14)15)11(19)20-6-10(18)17-9-4-2-8(16)3-5-9/h2-5H,6-7H2,1H3,(H,17,18)/t12-/m1/s1.
What are the key properties of [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate?
[2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate has a molecular weight of 428.05 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-iodoanilino)-2-oxoethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 2391720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).