[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate

C11H20N2O6 — CID 177386746

IUPAC[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate
SMILESCCCCC[C@H]1OC[C@H](CO[N+](=O)[O-])[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C11H20N2O6/c1-3-4-5-6-10-11(2,12(14)15)9(7-18-10)8-19-13(16)17/h9-10H,3-8H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyYIKRNKWZICBQAE-MXWKQRLJSA-N
MW276.29 g/mol
LogP1.83
Rot. Bonds8

About [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate

[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate (PubChem CID 177386746) has the molecular formula C11H20N2O6 and a molecular weight of 276.29 g/mol. Its IUPAC name is [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate.

Molecular Properties

Compound Name[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate
PubChem CID177386746
Molecular FormulaC11H20N2O6
Molecular Weight276.29 g/mol
Exact Mass276.13
IUPAC Name[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate
SMILESCCCCC[C@H]1OC[C@H](CO[N+](=O)[O-])[C@]1(C)[N+](=O)[O-]
InChIInChI=1S/C11H20N2O6/c1-3-4-5-6-10-11(2,12(14)15)9(7-18-10)8-19-13(16)17/h9-10H,3-8H2,1-2H3/t9-,10-,11+/m1/s1
InChIKeyYIKRNKWZICBQAE-MXWKQRLJSA-N
XLogP1.83
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.83
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'}

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Related Compounds

[(3R,4S,5R)-4,5-dimethyl-4-nitrooxolan-3-yl]methyl nitrate
CID 177409786
(4R,5S)-2,2,4-trimethyl-3-methylidene-4-nitro-5-pentyloxolane
CID 102328999
2-hexyl-1,1-dimethoxycyclobutane
CID 11412991
phosphane;tetradecyl nitrate
CID 174825024
(3-hexyl-2-methyloxiran-2-yl)methanol
CID 86024137
(4-nitrophenyl) (2-undecyl-1,3-dioxolan-4-yl)methyl carbonate
CID 155794478
1-methyl-2-pentylcyclopropan-1-ol
CID 15701982
(2R)-2-pentyloxirane
CID 11147691
3-hexadecyloxirane-2,2-diol
CID 18949694
3-[(4R,6S)-2,2-dimethyl-6-pentyl-1,3-dioxan-4-yl]propan-1-ol
CID 134858700
[(3aR,6S,6aR)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]methyl nitrate
CID 156874466
2-tetratetracontyloxirane
CID 102093754

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate?
The IUPAC name of [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate (CID 177386746) is [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate.
What is the SMILES notation for [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate?
The canonical SMILES for [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate is CCCCC[C@H]1OC[C@H](CO[N+](=O)[O-])[C@]1(C)[N+](=O)[O-].
What is the InChIKey of [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate?
The InChIKey is YIKRNKWZICBQAE-MXWKQRLJSA-N. The full InChI is InChI=1S/C11H20N2O6/c1-3-4-5-6-10-11(2,12(14)15)9(7-18-10)8-19-13(16)17/h9-10H,3-8H2,1-2H3/t9-,10-,11+/m1/s1.
What are the key properties of [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate?
[(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate has a molecular weight of 276.29 g/mol, XLogP of 1.83, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5R)-4-methyl-4-nitro-5-pentyloxolan-3-yl]methyl nitrate is sourced from PubChem (CID 177386746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).