3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile

C16H20N4O4 — CID 54788123

IUPAC3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C16H20N4O4/c1-13(24-15-6-3-2-5-14(15)20(22)23)16(21)19-11-9-18(10-12-19)8-4-7-17/h2-3,5-6,13H,4,8-12H2,1H3
InChIKeyGYOYRKGSZBEPRU-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.42
Rot. Bonds6

About 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile

3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile (PubChem CID 54788123) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
PubChem CID54788123
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
SMILESCC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C16H20N4O4/c1-13(24-15-6-3-2-5-14(15)20(22)23)16(21)19-11-9-18(10-12-19)8-4-7-17/h2-3,5-6,13H,4,8-12H2,1H3
InChIKeyGYOYRKGSZBEPRU-UHFFFAOYSA-N
XLogP1.42
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-nitrophenoxy)-1-[4-[2-(2-nitrophenoxy)propanoyl]-1,4-diazepan-1-yl]propan-1-one
CID 4981274
3-[4-[2-(4-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile
CID 54788015
2-(2-nitrophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 4943757
(2S)-1-(4-ethylpiperazin-1-yl)-2-(4-methoxy-2-nitrophenoxy)propan-1-one
CID 31475648
(2S)-2-(2-nitrophenoxy)propanoic acid
CID 841636
2-[(2S)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]-1-oxopropan-2-yl]oxybenzonitrile
CID 95613625
(2S)-1-(4-ethylpiperazin-1-yl)-2-(2-propan-2-ylphenoxy)propan-1-one
CID 27212390
3-(2-nitrophenoxy)butanenitrile
CID 114995184
4-[1-(4-but-3-ynylpiperazin-1-yl)-1-oxopropan-2-yl]oxybenzonitrile
CID 47079281
2-methyl-1-[4-[2-(2-propan-2-ylphenoxy)propanoyl]piperazin-1-yl]propan-1-one
CID 108535800
3-[4-(2-chloro-2-phenylacetyl)piperazin-1-yl]propanenitrile
CID 115347864
(2R)-1-(4-ethylpiperazin-1-yl)-2-(2-methoxyphenoxy)propan-1-one
CID 9181761

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile (CID 54788123) is 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile is CC(Oc1ccccc1[N+](=O)[O-])C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
The InChIKey is GYOYRKGSZBEPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-13(24-15-6-3-2-5-14(15)20(22)23)16(21)19-11-9-18(10-12-19)8-4-7-17/h2-3,5-6,13H,4,8-12H2,1H3.
What are the key properties of 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile?
3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile has a molecular weight of 332.36 g/mol, XLogP of 1.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(2-nitrophenoxy)propanoyl]piperazin-1-yl]propanenitrile is sourced from PubChem (CID 54788123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).