methyl nitrate;propyl nitrate

C5H13N3O9 — CID 22715342

IUPACmethyl nitrate;propyl nitrate
SMILESCCCO[N+](=O)[O-].CO[N+](=O)[O-].CO[N+](=O)[O-]
InChIInChI=1S/C3H7NO3.2CH3NO3/c1-2-3-7-4(5)6;2*1-5-2(3)4/h2-3H2,1H3;2*1H3
InChIKeyXKWRODCYSRJMAO-UHFFFAOYSA-N
MW259.17 g/mol
LogP0.25
Rot. Bonds5

About methyl nitrate;propyl nitrate

methyl nitrate;propyl nitrate (PubChem CID 22715342) has the molecular formula C5H13N3O9 and a molecular weight of 259.17 g/mol. Its IUPAC name is methyl nitrate;propyl nitrate.

Molecular Properties

Compound Namemethyl nitrate;propyl nitrate
PubChem CID22715342
Molecular FormulaC5H13N3O9
Molecular Weight259.17 g/mol
Exact Mass259.07
IUPAC Namemethyl nitrate;propyl nitrate
SMILESCCCO[N+](=O)[O-].CO[N+](=O)[O-].CO[N+](=O)[O-]
InChIInChI=1S/C3H7NO3.2CH3NO3/c1-2-3-7-4(5)6;2*1-5-2(3)4/h2-3H2,1H3;2*1H3
InChIKeyXKWRODCYSRJMAO-UHFFFAOYSA-N
XLogP0.25
TPSA157.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.17
LogP ≤ 50.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Trimethylolethane trinitrate
CID 76423
Oxo(dipropoxy)azanium
CID 57000422
Peroxy propyl nitrate
CID 129679084
Ethyl nitrate;methyl nitrate
CID 21069616
Methyl 2,2,2-tris(nitryloxymethyl)ethyl ether
CID 86756333
Butyl nitrite;nitrous acid
CID 87733627
CID 87816665
CID 87816665
Diethoxy(oxo)azanium;dimethoxy(oxo)azanium
CID 87835191
Diethoxy(oxo)azanium nitrate
CID 87921918
Butane;2-nitrooxyethyl nitrate
CID 88087119
Butyl nitrite;propyl nitrite
CID 88771471
Ethoxy-oxo-propoxyazanium
CID 88792465

Frequently Asked Questions

What is the IUPAC name of methyl nitrate;propyl nitrate?
The IUPAC name of methyl nitrate;propyl nitrate (CID 22715342) is methyl nitrate;propyl nitrate.
What is the SMILES notation for methyl nitrate;propyl nitrate?
The canonical SMILES for methyl nitrate;propyl nitrate is CCCO[N+](=O)[O-].CO[N+](=O)[O-].CO[N+](=O)[O-].
What is the InChIKey of methyl nitrate;propyl nitrate?
The InChIKey is XKWRODCYSRJMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H7NO3.2CH3NO3/c1-2-3-7-4(5)6;2*1-5-2(3)4/h2-3H2,1H3;2*1H3.
What are the key properties of methyl nitrate;propyl nitrate?
methyl nitrate;propyl nitrate has a molecular weight of 259.17 g/mol, XLogP of 0.25, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl nitrate;propyl nitrate is sourced from PubChem (CID 22715342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).