2-(4-acetylpiperazin-1-yl)ethyl nitrate

C8H15N3O4 — CID 123616419

IUPAC2-(4-acetylpiperazin-1-yl)ethyl nitrate
SMILESCC(=O)N1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C8H15N3O4/c1-8(12)10-4-2-9(3-5-10)6-7-15-11(13)14/h2-7H2,1H3
InChIKeyLFSKVCIWYBTWPS-UHFFFAOYSA-N
MW217.22 g/mol
LogP-0.64
Rot. Bonds4

About 2-(4-acetylpiperazin-1-yl)ethyl nitrate

2-(4-acetylpiperazin-1-yl)ethyl nitrate (PubChem CID 123616419) has the molecular formula C8H15N3O4 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-(4-acetylpiperazin-1-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(4-acetylpiperazin-1-yl)ethyl nitrate
PubChem CID123616419
Molecular FormulaC8H15N3O4
Molecular Weight217.22 g/mol
Exact Mass217.11
IUPAC Name2-(4-acetylpiperazin-1-yl)ethyl nitrate
SMILESCC(=O)N1CCN(CCO[N+](=O)[O-])CC1
InChIInChI=1S/C8H15N3O4/c1-8(12)10-4-2-9(3-5-10)6-7-15-11(13)14/h2-7H2,1H3
InChIKeyLFSKVCIWYBTWPS-UHFFFAOYSA-N
XLogP-0.64
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 5-0.64
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-(4-acetylpiperazin-1-yl)ethyl nitrate?
The IUPAC name of 2-(4-acetylpiperazin-1-yl)ethyl nitrate (CID 123616419) is 2-(4-acetylpiperazin-1-yl)ethyl nitrate.
What is the SMILES notation for 2-(4-acetylpiperazin-1-yl)ethyl nitrate?
The canonical SMILES for 2-(4-acetylpiperazin-1-yl)ethyl nitrate is CC(=O)N1CCN(CCO[N+](=O)[O-])CC1.
What is the InChIKey of 2-(4-acetylpiperazin-1-yl)ethyl nitrate?
The InChIKey is LFSKVCIWYBTWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N3O4/c1-8(12)10-4-2-9(3-5-10)6-7-15-11(13)14/h2-7H2,1H3.
What are the key properties of 2-(4-acetylpiperazin-1-yl)ethyl nitrate?
2-(4-acetylpiperazin-1-yl)ethyl nitrate has a molecular weight of 217.22 g/mol, XLogP of -0.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-acetylpiperazin-1-yl)ethyl nitrate is sourced from PubChem (CID 123616419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).