2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate

C13H15I2NO3 — CID 5204986

IUPAC2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate
SMILESO=[N+]([O-])OCCC12C(I)C3C4CC5C3C1C(I)C5C42
InChIInChI=1S/C13H15I2NO3/c14-11-8-4-3-5-7-6(4)10(11)13(9(5)8,12(7)15)1-2-19-16(17)18/h4-12H,1-3H2
InChIKeyKTJQNBGHXAEKPY-UHFFFAOYSA-N
MW487.08 g/mol
LogP2.95
Rot. Bonds4

About 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate

2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate (PubChem CID 5204986) has the molecular formula C13H15I2NO3 and a molecular weight of 487.08 g/mol. Its IUPAC name is 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate.

Molecular Properties

Compound Name2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate
PubChem CID5204986
Molecular FormulaC13H15I2NO3
Molecular Weight487.08 g/mol
Exact Mass486.91
IUPAC Name2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate
SMILESO=[N+]([O-])OCCC12C(I)C3C4CC5C3C1C(I)C5C42
InChIInChI=1S/C13H15I2NO3/c14-11-8-4-3-5-7-6(4)10(11)13(9(5)8,12(7)15)1-2-19-16(17)18/h4-12H,1-3H2
InChIKeyKTJQNBGHXAEKPY-UHFFFAOYSA-N
XLogP2.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.08
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate?
The IUPAC name of 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate (CID 5204986) is 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate.
What is the SMILES notation for 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate?
The canonical SMILES for 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate is O=[N+]([O-])OCCC12C(I)C3C4CC5C3C1C(I)C5C42.
What is the InChIKey of 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate?
The InChIKey is KTJQNBGHXAEKPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15I2NO3/c14-11-8-4-3-5-7-6(4)10(11)13(9(5)8,12(7)15)1-2-19-16(17)18/h4-12H,1-3H2.
What are the key properties of 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate?
2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate has a molecular weight of 487.08 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate is sourced from PubChem (CID 5204986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).