(2-nitro-1-phenylethyl) nitrate

C8H8N2O5 — CID 10680026

IUPAC(2-nitro-1-phenylethyl) nitrate
SMILESO=[N+]([O-])CC(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2O5/c11-9(12)6-8(15-10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyUXULEGROKKKPQJ-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.21
Rot. Bonds5

About (2-nitro-1-phenylethyl) nitrate

(2-nitro-1-phenylethyl) nitrate (PubChem CID 10680026) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is (2-nitro-1-phenylethyl) nitrate.

Molecular Properties

Compound Name(2-nitro-1-phenylethyl) nitrate
PubChem CID10680026
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name(2-nitro-1-phenylethyl) nitrate
SMILESO=[N+]([O-])CC(O[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C8H8N2O5/c11-9(12)6-8(15-10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKeyUXULEGROKKKPQJ-UHFFFAOYSA-N
XLogP1.21
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of (2-nitro-1-phenylethyl) nitrate?
The IUPAC name of (2-nitro-1-phenylethyl) nitrate (CID 10680026) is (2-nitro-1-phenylethyl) nitrate.
What is the SMILES notation for (2-nitro-1-phenylethyl) nitrate?
The canonical SMILES for (2-nitro-1-phenylethyl) nitrate is O=[N+]([O-])CC(O[N+](=O)[O-])c1ccccc1.
What is the InChIKey of (2-nitro-1-phenylethyl) nitrate?
The InChIKey is UXULEGROKKKPQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c11-9(12)6-8(15-10(13)14)7-4-2-1-3-5-7/h1-5,8H,6H2.
What are the key properties of (2-nitro-1-phenylethyl) nitrate?
(2-nitro-1-phenylethyl) nitrate has a molecular weight of 212.16 g/mol, XLogP of 1.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-nitro-1-phenylethyl) nitrate is sourced from PubChem (CID 10680026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).