[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

C16H14I3NO3 — CID 99676056

IUPAC[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)Nc1c(I)cc(I)cc1I
InChIInChI=1S/C16H14I3NO3/c17-10-5-12(18)15(13(19)6-10)20-14(21)7-23-16(22)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,20,21)/t8-,9-,11-/m0/s1
InChIKeyDPDMHDCPTSIGML-QXEWZRGKSA-N
MW649.00 g/mol
LogP4.19
Rot. Bonds4

About [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate

[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 99676056) has the molecular formula C16H14I3NO3 and a molecular weight of 649.00 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID99676056
Molecular FormulaC16H14I3NO3
Molecular Weight649.00 g/mol
Exact Mass648.81
IUPAC Name[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(COC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)Nc1c(I)cc(I)cc1I
InChIInChI=1S/C16H14I3NO3/c17-10-5-12(18)15(13(19)6-10)20-14(21)7-23-16(22)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,20,21)/t8-,9-,11-/m0/s1
InChIKeyDPDMHDCPTSIGML-QXEWZRGKSA-N
XLogP4.19
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.00
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-triiodoanilino)ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4023699
[2-(3,5-dichloroanilino)-2-oxoethyl] (1S,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 7458866
[2-(2,6-dibromo-4-nitroanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4177789
[2-(4-carbamoylanilino)-2-oxoethyl] (1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 6597722
[2-(4-acetylanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18556110
[2-(4-nitroanilino)-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11913966
[2-[(9,10-dioxoanthracen-2-yl)amino]-2-oxoethyl] (1R,2R,4R)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11925037
[2-(3-nitroanilino)-2-oxoethyl] (1R,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 18532198
[2-(3-cyanoanilino)-2-oxoethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23879646
[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl] bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 4227900
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 23307153
2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 99676056) is [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(COC(=O)[C@H]1C[C@H]2C=C[C@H]1C2)Nc1c(I)cc(I)cc1I.
What is the InChIKey of [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is DPDMHDCPTSIGML-QXEWZRGKSA-N. The full InChI is InChI=1S/C16H14I3NO3/c17-10-5-12(18)15(13(19)6-10)20-14(21)7-23-16(22)11-4-8-1-2-9(11)3-8/h1-2,5-6,8-9,11H,3-4,7H2,(H,20,21)/t8-,9-,11-/m0/s1.
What are the key properties of [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate?
[2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 649.00 g/mol, XLogP of 4.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-triiodoanilino)ethyl] (1R,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 99676056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).