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

C13H15I2NO3 — CID 98083989

IUPAC2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate
SMILESO=[N+]([O-])OCC[C@@]12[C@@H]3[C@@H]4C[C@@H]5[C@H]3[C@H](I)[C@H]1[C@@H]5[C@H]4[C@H]2I
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/t4-,5+,6-,7-,8+,9+,10+,11-,12+,13+/m0/s1
InChIKeyKTJQNBGHXAEKPY-SUTJXBHASA-N
MW487.08 g/mol
LogP2.95
Rot. Bonds4

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

2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate (PubChem CID 98083989) has the molecular formula C13H15I2NO3 and a molecular weight of 487.08 g/mol. Its IUPAC name is 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate.

Molecular Properties

Compound Name2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate
PubChem CID98083989
Molecular FormulaC13H15I2NO3
Molecular Weight487.08 g/mol
Exact Mass486.91
IUPAC Name2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate
SMILESO=[N+]([O-])OCC[C@@]12[C@@H]3[C@@H]4C[C@@H]5[C@H]3[C@H](I)[C@H]1[C@@H]5[C@H]4[C@H]2I
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/t4-,5+,6-,7-,8+,9+,10+,11-,12+,13+/m0/s1
InChIKeyKTJQNBGHXAEKPY-SUTJXBHASA-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'}

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

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Related Compounds

2-(7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl)ethyl nitrate
CID 5204986
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
N-[2-[(1R,2S,3S,5R,6S,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethoxy]-N-oxidohydroxylamine
CID 163159924
2-[(1S,2S,3S,5S,6R,7S,8R,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate
CID 129460987
2-[(1S,2R,3R,5S,6R,7R,8R,9S,10R,11S)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl 2,2,2-trifluoroacetate
CID 99844938
bis(dibromonickel);bis(2-nitrooxyethyl nitrate)
CID 174625275
2-cyclohexylethyl nitrate
CID 57206910
bis(2-nitrooxyethyl)azanium nitrate
CID 56844149
chloro nitrate
CID 174442535
S-(2-nitrooxyethyl) ethanethioate
CID 10654595
8-hydroxyoctyl nitrate
CID 146450783
2-nitrooxyethyl formate
CID 14616602

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate?
The IUPAC name of 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate (CID 98083989) is 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate.
What is the SMILES notation for 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate?
The canonical SMILES for 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate is O=[N+]([O-])OCC[C@@]12[C@@H]3[C@@H]4C[C@@H]5[C@H]3[C@H](I)[C@H]1[C@@H]5[C@H]4[C@H]2I.
What is the InChIKey of 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate?
The InChIKey is KTJQNBGHXAEKPY-SUTJXBHASA-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/t4-,5+,6-,7-,8+,9+,10+,11-,12+,13+/m0/s1.
What are the key properties of 2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate?
2-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-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-[(1R,2R,3S,5S,6R,7S,8S,9S,10S,11R)-7,11-diiodo-1-pentacyclo[6.3.0.02,6.03,10.05,9]undecanyl]ethyl nitrate is sourced from PubChem (CID 98083989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).