1-nitrododecan-2-yloxy nitrate

C12H24N2O6 — CID 71353906

IUPAC1-nitrododecan-2-yloxy nitrate
SMILESCCCCCCCCCCC(C[N+](=O)[O-])OO[N+](=O)[O-]
InChIInChI=1S/C12H24N2O6/c1-2-3-4-5-6-7-8-9-10-12(11-13(15)16)19-20-14(17)18/h12H,2-11H2,1H3
InChIKeyDJXRGDYEEUTVKH-UHFFFAOYSA-N
MW292.33 g/mol
LogP3.30
Rot. Bonds14

About 1-nitrododecan-2-yloxy nitrate

1-nitrododecan-2-yloxy nitrate (PubChem CID 71353906) has the molecular formula C12H24N2O6 and a molecular weight of 292.33 g/mol. Its IUPAC name is 1-nitrododecan-2-yloxy nitrate.

Molecular Properties

Compound Name1-nitrododecan-2-yloxy nitrate
PubChem CID71353906
Molecular FormulaC12H24N2O6
Molecular Weight292.33 g/mol
Exact Mass292.16
IUPAC Name1-nitrododecan-2-yloxy nitrate
SMILESCCCCCCCCCCC(C[N+](=O)[O-])OO[N+](=O)[O-]
InChIInChI=1S/C12H24N2O6/c1-2-3-4-5-6-7-8-9-10-12(11-13(15)16)19-20-14(17)18/h12H,2-11H2,1H3
InChIKeyDJXRGDYEEUTVKH-UHFFFAOYSA-N
XLogP3.30
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-nitrononan-2-ol
CID 24866074
1-nitropentadecan-2-ol
CID 71389905
1-nitrotetradecan-2-ol
CID 21398670
undecan-6-yl nitrate
CID 91750842
methyl 2-(nitromethyl)nonanoate
CID 12032445
7-nitrohexadecane
CID 87201115
9-nitrooctadecane
CID 87201118
6-nitrododecane
CID 11095997
1-aminooctadecyl nitrate
CID 174904114
1-iodooctyl nitrate
CID 87604424
1-aminododecyl nitrate
CID 174374802
5-nitrononadecane
CID 167528506

Frequently Asked Questions

What is the IUPAC name of 1-nitrododecan-2-yloxy nitrate?
The IUPAC name of 1-nitrododecan-2-yloxy nitrate (CID 71353906) is 1-nitrododecan-2-yloxy nitrate.
What is the SMILES notation for 1-nitrododecan-2-yloxy nitrate?
The canonical SMILES for 1-nitrododecan-2-yloxy nitrate is CCCCCCCCCCC(C[N+](=O)[O-])OO[N+](=O)[O-].
What is the InChIKey of 1-nitrododecan-2-yloxy nitrate?
The InChIKey is DJXRGDYEEUTVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O6/c1-2-3-4-5-6-7-8-9-10-12(11-13(15)16)19-20-14(17)18/h12H,2-11H2,1H3.
What are the key properties of 1-nitrododecan-2-yloxy nitrate?
1-nitrododecan-2-yloxy nitrate has a molecular weight of 292.33 g/mol, XLogP of 3.30, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitrododecan-2-yloxy nitrate is sourced from PubChem (CID 71353906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).