methane;pentan-3-yl nitrate;propyl nitrate

C9H22N2O6 — CID 158381484

IUPACmethane;pentan-3-yl nitrate;propyl nitrate
SMILESC.CCC(CC)O[N+](=O)[O-].CCCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3.C3H7NO3.CH4/c1-3-5(4-2)9-6(7)8;1-2-3-7-4(5)6;/h5H,3-4H2,1-2H3;2-3H2,1H3;1H4
InChIKeyGVVNQCYMPCZGFY-UHFFFAOYSA-N
MW254.28 g/mol
LogP2.62
Rot. Bonds7

About methane;pentan-3-yl nitrate;propyl nitrate

methane;pentan-3-yl nitrate;propyl nitrate (PubChem CID 158381484) has the molecular formula C9H22N2O6 and a molecular weight of 254.28 g/mol. Its IUPAC name is methane;pentan-3-yl nitrate;propyl nitrate.

Molecular Properties

Compound Namemethane;pentan-3-yl nitrate;propyl nitrate
PubChem CID158381484
Molecular FormulaC9H22N2O6
Molecular Weight254.28 g/mol
Exact Mass254.15
IUPAC Namemethane;pentan-3-yl nitrate;propyl nitrate
SMILESC.CCC(CC)O[N+](=O)[O-].CCCO[N+](=O)[O-]
InChIInChI=1S/C5H11NO3.C3H7NO3.CH4/c1-3-5(4-2)9-6(7)8;1-2-3-7-4(5)6;/h5H,3-4H2,1-2H3;2-3H2,1H3;1H4
InChIKeyGVVNQCYMPCZGFY-UHFFFAOYSA-N
XLogP2.62
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-nitrobutan-2-yl nitrate
CID 18714867
bis(1,3-dinitrooxypropan-2-yl nitrate);ethanol
CID 174833415
1-(3-methylbutoxy)butan-2-yl nitrate
CID 58209334
1,3-dinitrooxypropan-2-yl nitrate;propan-2-one
CID 163604435
undecan-6-yl nitrate
CID 91750842
[(3S)-7-hydroxyheptan-3-yl] nitrate
CID 59370631
5,5,7-trimethyloctan-3-yl nitrate
CID 58209365
5-nitrooxyheptanoic acid
CID 76703184
phosphane;tetradecyl nitrate
CID 174825024
1,3-dinitrooxypropan-2-yl nitrate;octanoic acid
CID 130366765
1-chloropropyl nitrate
CID 18927537
methane;2-nitrooxybutanoic acid
CID 173056358

Frequently Asked Questions

What is the IUPAC name of methane;pentan-3-yl nitrate;propyl nitrate?
The IUPAC name of methane;pentan-3-yl nitrate;propyl nitrate (CID 158381484) is methane;pentan-3-yl nitrate;propyl nitrate.
What is the SMILES notation for methane;pentan-3-yl nitrate;propyl nitrate?
The canonical SMILES for methane;pentan-3-yl nitrate;propyl nitrate is C.CCC(CC)O[N+](=O)[O-].CCCO[N+](=O)[O-].
What is the InChIKey of methane;pentan-3-yl nitrate;propyl nitrate?
The InChIKey is GVVNQCYMPCZGFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3.C3H7NO3.CH4/c1-3-5(4-2)9-6(7)8;1-2-3-7-4(5)6;/h5H,3-4H2,1-2H3;2-3H2,1H3;1H4.
What are the key properties of methane;pentan-3-yl nitrate;propyl nitrate?
methane;pentan-3-yl nitrate;propyl nitrate has a molecular weight of 254.28 g/mol, XLogP of 2.62, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;pentan-3-yl nitrate;propyl nitrate is sourced from PubChem (CID 158381484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).