methyl nitrate

CH3NO3 — CID 11724

IUPACmethyl nitrate
SMILESCO[N+](=O)[O-]
InChIInChI=1S/CH3NO3/c1-5-2(3)4/h1H3
InChIKeyLRMHVVPPGGOAJQ-UHFFFAOYSA-N
MW77.04 g/mol
LogP-0.18
Rot. Bonds1

About methyl nitrate

methyl nitrate (PubChem CID 11724) has the molecular formula CH3NO3 and a molecular weight of 77.04 g/mol. Its IUPAC name is methyl nitrate.

Molecular Properties

Compound Namemethyl nitrate
PubChem CID11724
Molecular FormulaCH3NO3
Molecular Weight77.04 g/mol
Exact Mass77.01
IUPAC Namemethyl nitrate
SMILESCO[N+](=O)[O-]
InChIInChI=1S/CH3NO3/c1-5-2(3)4/h1H3
InChIKeyLRMHVVPPGGOAJQ-UHFFFAOYSA-N
XLogP-0.18
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50077.04
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

calcium methyl nitrate
CID 87508998
methoxymethyl nitrate;methyl nitrate;hydroiodide
CID 161097007
methoxy-(2-nitrooxyethoxy)-oxoazanium
CID 90990093
nitric acid;ruthenium;dinitrate
CID 173436166
cobalt(2+);methanol;dinitrate
CID 159896779
europium(3+);methanol;trinitrate
CID 174901506
CID 171777366
CID 171777366
4,4-dimethoxy-1-nitrobutan-1-ol
CID 18541811
chloro nitrate
CID 174442535
methanol;nitric acid;yttrium
CID 20642582
bismuthane;nitro nitrate
CID 174723286
azane;hydroxy nitrate
CID 173145569

Frequently Asked Questions

What is the IUPAC name of methyl nitrate?
The IUPAC name of methyl nitrate (CID 11724) is methyl nitrate.
What is the SMILES notation for methyl nitrate?
The canonical SMILES for methyl nitrate is CO[N+](=O)[O-].
What is the InChIKey of methyl nitrate?
The InChIKey is LRMHVVPPGGOAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/CH3NO3/c1-5-2(3)4/h1H3.
What are the key properties of methyl nitrate?
methyl nitrate has a molecular weight of 77.04 g/mol, XLogP of -0.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl nitrate is sourced from PubChem (CID 11724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).