1-(4-nitrophenyl)ethyl nitrate

C8H8N2O5 — CID 24884

IUPAC1-(4-nitrophenyl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O5/c1-6(15-10(13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3
InChIKeyQFPAMHKBIYSCKR-UHFFFAOYSA-N
MW212.16 g/mol
LogP1.86
Rot. Bonds4

About 1-(4-nitrophenyl)ethyl nitrate

1-(4-nitrophenyl)ethyl nitrate (PubChem CID 24884) has the molecular formula C8H8N2O5 and a molecular weight of 212.16 g/mol. Its IUPAC name is 1-(4-nitrophenyl)ethyl nitrate.

Molecular Properties

Compound Name1-(4-nitrophenyl)ethyl nitrate
PubChem CID24884
Molecular FormulaC8H8N2O5
Molecular Weight212.16 g/mol
Exact Mass212.04
IUPAC Name1-(4-nitrophenyl)ethyl nitrate
SMILESCC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C8H8N2O5/c1-6(15-10(13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3
InChIKeyQFPAMHKBIYSCKR-UHFFFAOYSA-N
XLogP1.86
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.16
LogP ≤ 51.86
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 1-(4-nitrophenyl)ethyl nitrate?
The IUPAC name of 1-(4-nitrophenyl)ethyl nitrate (CID 24884) is 1-(4-nitrophenyl)ethyl nitrate.
What is the SMILES notation for 1-(4-nitrophenyl)ethyl nitrate?
The canonical SMILES for 1-(4-nitrophenyl)ethyl nitrate is CC(O[N+](=O)[O-])c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-nitrophenyl)ethyl nitrate?
The InChIKey is QFPAMHKBIYSCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O5/c1-6(15-10(13)14)7-2-4-8(5-3-7)9(11)12/h2-6H,1H3.
What are the key properties of 1-(4-nitrophenyl)ethyl nitrate?
1-(4-nitrophenyl)ethyl nitrate has a molecular weight of 212.16 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenyl)ethyl nitrate is sourced from PubChem (CID 24884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).