(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile

C15H18N4O3 — CID 111825426

IUPAC(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C15H18N4O3/c16-6-5-15(13-1-3-14(4-2-13)19(21)22)18-9-7-17(8-10-18)11-12-20/h1-5,20H,7-12H2/b15-5+
InChIKeyIYFYZNTVSFJFQS-PJQLUOCWSA-N
MW302.33 g/mol
LogP1.07
Rot. Bonds5

About (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile

(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 111825426) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile
PubChem CID111825426
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C(\c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1
InChIInChI=1S/C15H18N4O3/c16-6-5-15(13-1-3-14(4-2-13)19(21)22)18-9-7-17(8-10-18)11-12-20/h1-5,20H,7-12H2/b15-5+
InChIKeyIYFYZNTVSFJFQS-PJQLUOCWSA-N
XLogP1.07
TPSA93.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
N-[4-(2-cyanoethyl)piperazine-1-carbothioyl]-4-nitrobenzamide
CID 54788326
[4-(2-hydroxyethyl)piperazin-1-yl]-(2-methyl-5-nitrophenyl)methanone
CID 61292274
N-(2-chloro-5-nitrophenyl)-4-(2-hydroxyethyl)piperazine-1-carbothioamide
CID 8618191
[4-(4-nitrobenzoyl)piperazin-1-yl]-(4-nitrophenyl)methanone
CID 3092238
4-(2-hydroxyethyl)-N'-(5-nitro-2-pyridinyl)piperazine-1-carboximidamide
CID 100573962
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
[4-(2-hydroxyethyl)piperazin-1-yl]-(5-nitro-2-pyrrolidin-1-ylphenyl)methanone
CID 78800198
N-methyl-N'-[2-[4-(4-nitrobenzoyl)piperazin-1-yl]ethyl]oxamide
CID 2918356
deuterio-[(2S,3R)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-3-(4-nitrophenyl)oxiran-2-yl]methanone
CID 175787570
(4-bromo-3-nitrophenyl)-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 43392538
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
CID 111487194

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile (CID 111825426) is (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile is N#C/C=C(\c1ccc([N+](=O)[O-])cc1)N1CCN(CCO)CC1.
What is the InChIKey of (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is IYFYZNTVSFJFQS-PJQLUOCWSA-N. The full InChI is InChI=1S/C15H18N4O3/c16-6-5-15(13-1-3-14(4-2-13)19(21)22)18-9-7-17(8-10-18)11-12-20/h1-5,20H,7-12H2/b15-5+.
What are the key properties of (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 302.33 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 111825426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).