methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate

C7H16N4O12 — CID 157384965

IUPACmethane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate
SMILESC.CCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCCO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6.C2H4N2O6.CH4/c1-2-4(12-6(9)10)3-11-5(7)8;5-3(6)9-1-2-10-4(7)8;/h4H,2-3H2,1H3;1-2H2;1H4
InChIKeyBLIBUQQCKGGDDX-UHFFFAOYSA-N
MW348.22 g/mol
LogP0.22
Rot. Bonds11

About methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate

methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate (PubChem CID 157384965) has the molecular formula C7H16N4O12 and a molecular weight of 348.22 g/mol. Its IUPAC name is methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate.

Molecular Properties

Compound Namemethane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate
PubChem CID157384965
Molecular FormulaC7H16N4O12
Molecular Weight348.22 g/mol
Exact Mass348.08
IUPAC Namemethane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate
SMILESC.CCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCCO[N+](=O)[O-]
InChIInChI=1S/C4H8N2O6.C2H4N2O6.CH4/c1-2-4(12-6(9)10)3-11-5(7)8;5-3(6)9-1-2-10-4(7)8;/h4H,2-3H2,1H3;1-2H2;1H4
InChIKeyBLIBUQQCKGGDDX-UHFFFAOYSA-N
XLogP0.22
TPSA209.48 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.22
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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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Frequently Asked Questions

What is the IUPAC name of methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate?
The IUPAC name of methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate (CID 157384965) is methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate.
What is the SMILES notation for methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate?
The canonical SMILES for methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate is C.CCC(CO[N+](=O)[O-])O[N+](=O)[O-].O=[N+]([O-])OCCO[N+](=O)[O-].
What is the InChIKey of methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate?
The InChIKey is BLIBUQQCKGGDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2O6.C2H4N2O6.CH4/c1-2-4(12-6(9)10)3-11-5(7)8;5-3(6)9-1-2-10-4(7)8;/h4H,2-3H2,1H3;1-2H2;1H4.
What are the key properties of methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate?
methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate has a molecular weight of 348.22 g/mol, XLogP of 0.22, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-nitrooxybutan-2-yl nitrate;2-nitrooxyethyl nitrate is sourced from PubChem (CID 157384965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).