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

C12H17N3O3 — CID 44569162

IUPAC2-(4-phenylpiperazin-1-yl)ethyl nitrate
SMILESO=[N+]([O-])OCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C12H17N3O3/c16-15(17)18-11-10-13-6-8-14(9-7-13)12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyLXTHQUQVJUJCTH-UHFFFAOYSA-N
MW251.29 g/mol
LogP1.02
Rot. Bonds5

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

2-(4-phenylpiperazin-1-yl)ethyl nitrate (PubChem CID 44569162) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-(4-phenylpiperazin-1-yl)ethyl nitrate.

Molecular Properties

Compound Name2-(4-phenylpiperazin-1-yl)ethyl nitrate
PubChem CID44569162
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-(4-phenylpiperazin-1-yl)ethyl nitrate
SMILESO=[N+]([O-])OCCN1CCN(c2ccccc2)CC1
InChIInChI=1S/C12H17N3O3/c16-15(17)18-11-10-13-6-8-14(9-7-13)12-4-2-1-3-5-12/h1-5H,6-11H2
InChIKeyLXTHQUQVJUJCTH-UHFFFAOYSA-N
XLogP1.02
TPSA58.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 51.02
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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Related Compounds

3-(4-phenylpiperazin-1-yl)propyl sulfite
CID 174503214
1-(2-methylsulfonylethyl)-4-phenylpiperazine
CID 70946596
1-phenyl-4-[2-(4-phenylphenoxy)ethyl]piperazine
CID 94036722
1-[4-[2-(4-phenylpiperazin-1-yl)ethoxy]phenyl]ethanone
CID 39201900
1-(3-phenoxypropyl)-4-phenylpiperazine;hydrochloride
CID 53329616
4-[2-(4-phenylpiperazin-1-yl)ethoxy]aniline
CID 15573951
[1-phenyl-3-(4-phenylpiperazin-1-yl)propyl] carbamate
CID 67281861
1-(2-methoxyethyl)-4-(4-phenylphenyl)piperazine
CID 175772124
4-[2-(4-phenylpiperazin-1-yl)ethyl]thiomorpholine
CID 91828439
1-(4-nitrophenyl)-2-(4-phenylpiperazin-1-yl)ethanol
CID 3466603
ethane;N-[2-(4-phenylpiperazin-1-yl)ethyl]methanimine
CID 91214897
4-[2-(4-phenylpiperazin-1-yl)ethoxy]benzene-1,2-diamine
CID 11404189

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl nitrate?
The IUPAC name of 2-(4-phenylpiperazin-1-yl)ethyl nitrate (CID 44569162) is 2-(4-phenylpiperazin-1-yl)ethyl nitrate.
What is the SMILES notation for 2-(4-phenylpiperazin-1-yl)ethyl nitrate?
The canonical SMILES for 2-(4-phenylpiperazin-1-yl)ethyl nitrate is O=[N+]([O-])OCCN1CCN(c2ccccc2)CC1.
What is the InChIKey of 2-(4-phenylpiperazin-1-yl)ethyl nitrate?
The InChIKey is LXTHQUQVJUJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c16-15(17)18-11-10-13-6-8-14(9-7-13)12-4-2-1-3-5-12/h1-5H,6-11H2.
What are the key properties of 2-(4-phenylpiperazin-1-yl)ethyl nitrate?
2-(4-phenylpiperazin-1-yl)ethyl nitrate has a molecular weight of 251.29 g/mol, XLogP of 1.02, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylpiperazin-1-yl)ethyl nitrate is sourced from PubChem (CID 44569162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).