4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol

C18H22INO2 — CID 173135193

IUPAC4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(I)cc2)CC2CC(O)C1C2
InChIInChI=1S/C18H22INO2/c1-3-16(20-22-2)18-14(12-4-6-13(19)7-5-12)8-11-9-15(18)17(21)10-11/h4-7,11,15,17,21H,3,8-10H2,1-2H3
InChIKeyRRHXYHWUZXXQNI-UHFFFAOYSA-N
MW411.28 g/mol
LogP4.25
Rot. Bonds4

About 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol

4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol (PubChem CID 173135193) has the molecular formula C18H22INO2 and a molecular weight of 411.28 g/mol. Its IUPAC name is 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol.

Molecular Properties

Compound Name4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol
PubChem CID173135193
Molecular FormulaC18H22INO2
Molecular Weight411.28 g/mol
Exact Mass411.07
IUPAC Name4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol
SMILESCCC(=NOC)C1=C(c2ccc(I)cc2)CC2CC(O)C1C2
InChIInChI=1S/C18H22INO2/c1-3-16(20-22-2)18-14(12-4-6-13(19)7-5-12)8-11-9-15(18)17(21)10-11/h4-7,11,15,17,21H,3,8-10H2,1-2H3
InChIKeyRRHXYHWUZXXQNI-UHFFFAOYSA-N
XLogP4.25
TPSA41.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.28
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
The IUPAC name of 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol (CID 173135193) is 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol.
What is the SMILES notation for 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
The canonical SMILES for 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol is CCC(=NOC)C1=C(c2ccc(I)cc2)CC2CC(O)C1C2.
What is the InChIKey of 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
The InChIKey is RRHXYHWUZXXQNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22INO2/c1-3-16(20-22-2)18-14(12-4-6-13(19)7-5-12)8-11-9-15(18)17(21)10-11/h4-7,11,15,17,21H,3,8-10H2,1-2H3.
What are the key properties of 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol?
4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol has a molecular weight of 411.28 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(C-ethyl-N-methoxycarbonimidoyl)-3-(4-iodophenyl)bicyclo[3.2.1]oct-3-en-6-ol is sourced from PubChem (CID 173135193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).