trinitromethyl nitrate

CN4O9 — CID 54309113

IUPACtrinitromethyl nitrate
SMILESO=[N+]([O-])OC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/CN4O9/c6-2(7)1(3(8)9,4(10)11)14-5(12)13
InChIKeySJQKFOIFXZDVEM-UHFFFAOYSA-N
MW212.03 g/mol
LogP-1.36
Rot. Bonds5

About trinitromethyl nitrate

trinitromethyl nitrate (PubChem CID 54309113) has the molecular formula CN4O9 and a molecular weight of 212.03 g/mol. Its IUPAC name is trinitromethyl nitrate.

Molecular Properties

Compound Nametrinitromethyl nitrate
PubChem CID54309113
Molecular FormulaCN4O9
Molecular Weight212.03 g/mol
Exact Mass211.97
IUPAC Nametrinitromethyl nitrate
SMILESO=[N+]([O-])OC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/CN4O9/c6-2(7)1(3(8)9,4(10)11)14-5(12)13
InChIKeySJQKFOIFXZDVEM-UHFFFAOYSA-N
XLogP-1.36
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.03
LogP ≤ 5-1.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

(2-methyl-1-nitro-1,1-dinitrooxypropan-2-yl) nitrate
CID 150295898
(2-hydroxy-1,1-dinitrooxyethyl) nitrate
CID 14949879
trinitromethylmercury(1+)
CID 4275595
2,3,3,4,4-pentamethylpentan-2-yl nitrate
CID 18714864
tert-butyl nitrate;nitrous acid
CID 175200282
1,1-dihydroxyethyl nitrate;N,N-dimethylmethanamine
CID 173008081
2,3,4-trimethylpentan-3-yl nitrate
CID 139910375
3-hydroxy-2-nitro-2-nitrooxybutanedioic acid
CID 174469906
(1-amino-2-methyl-1-oxopropan-2-yl) nitrate
CID 89262322
1,2,3,4-tetrakis(trinitromethyl)tricyclo[1.1.0.02,4]butane
CID 87483843
nitric acid;ruthenium;dinitrate
CID 173436166
hydroxy nitrate;lanthanum
CID 159833759

Frequently Asked Questions

What is the IUPAC name of trinitromethyl nitrate?
The IUPAC name of trinitromethyl nitrate (CID 54309113) is trinitromethyl nitrate.
What is the SMILES notation for trinitromethyl nitrate?
The canonical SMILES for trinitromethyl nitrate is O=[N+]([O-])OC([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of trinitromethyl nitrate?
The InChIKey is SJQKFOIFXZDVEM-UHFFFAOYSA-N. The full InChI is InChI=1S/CN4O9/c6-2(7)1(3(8)9,4(10)11)14-5(12)13.
What are the key properties of trinitromethyl nitrate?
trinitromethyl nitrate has a molecular weight of 212.03 g/mol, XLogP of -1.36, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for trinitromethyl nitrate is sourced from PubChem (CID 54309113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).