1-iodooctyl nitrate

C8H16INO3 — CID 87604424

IUPAC1-iodooctyl nitrate
SMILESCCCCCCCC(I)O[N+](=O)[O-]
InChIInChI=1S/C8H16INO3/c1-2-3-4-5-6-7-8(9)13-10(11)12/h8H,2-7H2,1H3
InChIKeyADGQYLTXQGQSLC-UHFFFAOYSA-N
MW301.12 g/mol
LogP3.32
Rot. Bonds8

About 1-iodooctyl nitrate

1-iodooctyl nitrate (PubChem CID 87604424) has the molecular formula C8H16INO3 and a molecular weight of 301.12 g/mol. Its IUPAC name is 1-iodooctyl nitrate.

Molecular Properties

Compound Name1-iodooctyl nitrate
PubChem CID87604424
Molecular FormulaC8H16INO3
Molecular Weight301.12 g/mol
Exact Mass301.02
IUPAC Name1-iodooctyl nitrate
SMILESCCCCCCCC(I)O[N+](=O)[O-]
InChIInChI=1S/C8H16INO3/c1-2-3-4-5-6-7-8(9)13-10(11)12/h8H,2-7H2,1H3
InChIKeyADGQYLTXQGQSLC-UHFFFAOYSA-N
XLogP3.32
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.12
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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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Related Compounds

undecan-6-yl nitrate
CID 91750842
1-aminododecyl nitrate
CID 174374802
1-aminooctadecyl nitrate
CID 174904114
1,2-dihydroxyundecan-3-yl nitrate
CID 15167145
2-nitrohexadecan-1-ol
CID 87201077
bis(1-iodoheptadecyl) carbonate
CID 165175402
1-iododecyl acetate
CID 155063034
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
1-iodo-1-(1-iodohexoxy)hexane
CID 87803004
1-iododecyl hydrogen sulfite
CID 175160280

Frequently Asked Questions

What is the IUPAC name of 1-iodooctyl nitrate?
The IUPAC name of 1-iodooctyl nitrate (CID 87604424) is 1-iodooctyl nitrate.
What is the SMILES notation for 1-iodooctyl nitrate?
The canonical SMILES for 1-iodooctyl nitrate is CCCCCCCC(I)O[N+](=O)[O-].
What is the InChIKey of 1-iodooctyl nitrate?
The InChIKey is ADGQYLTXQGQSLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16INO3/c1-2-3-4-5-6-7-8(9)13-10(11)12/h8H,2-7H2,1H3.
What are the key properties of 1-iodooctyl nitrate?
1-iodooctyl nitrate has a molecular weight of 301.12 g/mol, XLogP of 3.32, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodooctyl nitrate is sourced from PubChem (CID 87604424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).