N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine

C13H16I2NO3- — CID 163159914

IUPACN-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine
SMILES[O-]N(O)OCC[C@]12[C@@H]3[C@@H](I)[C@H]4[C@H]5C[C@H]([C@@H]([C@H]53)[C@H]1I)[C@@H]42
InChIInChI=1S/C13H16I2NO3/c14-11-8-4-3-5-7-6(4)10(11)13(9(5)8,12(7)15)1-2-19-16(17)18/h4-12,17H,1-3H2/q-1/t4-,5+,6-,7-,8-,9-,10-,11-,12+,13-/m0/s1
InChIKeyZROBPVZZXFJXFS-MCUUGOCFSA-N
MW488.08 g/mol
LogP2.86
Rot. Bonds4

About N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine

N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine (PubChem CID 163159914) has the molecular formula C13H16I2NO3- and a molecular weight of 488.08 g/mol. Its IUPAC name is N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine.

Molecular Properties

Compound NameN-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine
PubChem CID163159914
Molecular FormulaC13H16I2NO3-
Molecular Weight488.08 g/mol
Exact Mass487.92
IUPAC NameN-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine
SMILES[O-]N(O)OCC[C@]12[C@@H]3[C@@H](I)[C@H]4[C@H]5C[C@H]([C@@H]([C@H]53)[C@H]1I)[C@@H]42
InChIInChI=1S/C13H16I2NO3/c14-11-8-4-3-5-7-6(4)10(11)13(9(5)8,12(7)15)1-2-19-16(17)18/h4-12,17H,1-3H2/q-1/t4-,5+,6-,7-,8-,9-,10-,11-,12+,13-/m0/s1
InChIKeyZROBPVZZXFJXFS-MCUUGOCFSA-N
XLogP2.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.08
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine?
The IUPAC name of N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine (CID 163159914) is N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine.
What is the SMILES notation for N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine?
The canonical SMILES for N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine is [O-]N(O)OCC[C@]12[C@@H]3[C@@H](I)[C@H]4[C@H]5C[C@H]([C@@H]([C@H]53)[C@H]1I)[C@@H]42.
What is the InChIKey of N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine?
The InChIKey is ZROBPVZZXFJXFS-MCUUGOCFSA-N. The full InChI is InChI=1S/C13H16I2NO3/c14-11-8-4-3-5-7-6(4)10(11)13(9(5)8,12(7)15)1-2-19-16(17)18/h4-12,17H,1-3H2/q-1/t4-,5+,6-,7-,8-,9-,10-,11-,12+,13-/m0/s1.
What are the key properties of N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine?
N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine has a molecular weight of 488.08 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1S,2S,3S,5S,6S,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine is sourced from PubChem (CID 163159914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).