1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone

C14H19N3O4 — CID 111487194

IUPAC1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCO)CC1
InChIInChI=1S/C14H19N3O4/c18-9-8-15-4-6-16(7-5-15)14(19)11-12-2-1-3-13(10-12)17(20)21/h1-3,10,18H,4-9,11H2
InChIKeyQCROQKORVHJMNJ-UHFFFAOYSA-N
MW293.32 g/mol
LogP0.27
Rot. Bonds5

About 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone (PubChem CID 111487194) has the molecular formula C14H19N3O4 and a molecular weight of 293.32 g/mol. Its IUPAC name is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
PubChem CID111487194
Molecular FormulaC14H19N3O4
Molecular Weight293.32 g/mol
Exact Mass293.14
IUPAC Name1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone
SMILESO=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCO)CC1
InChIInChI=1S/C14H19N3O4/c18-9-8-15-4-6-16(7-5-15)14(19)11-12-2-1-3-13(10-12)17(20)21/h1-3,10,18H,4-9,11H2
InChIKeyQCROQKORVHJMNJ-UHFFFAOYSA-N
XLogP0.27
TPSA86.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 50.27
H-Bond Donors ≤ 51
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

1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(4-nitrophenyl)ethanone
CID 43390899
2-(3-chlorophenyl)-1-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]ethanone
CID 63309755
1-[4-[3-(3-nitrophenyl)propyl]piperazin-1-yl]ethanone
CID 20600738
sodium 2-(3-nitrophenyl)acetate
CID 20571503
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(3-nitrophenyl)ethanone
CID 104541093
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone
CID 115737304
1-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]-2-phenylethanone
CID 874059
1-(3-hydroxy-3-propan-2-ylazetidin-1-yl)-2-(3-nitrophenyl)ethanone
CID 104541039
1-(3-methylpiperazin-1-yl)-2-(3-nitrophenyl)ethanone;hydrochloride
CID 119578582
[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]-(3-nitrophenyl)methanone
CID 121053630
1-(4-methylpiperazin-1-yl)-2-[(3-nitrophenyl)methylamino]ethanone
CID 62316930
2-(3-nitrophenyl)-1-(4-pyrrolidin-2-ylpiperidin-1-yl)ethanone;hydrochloride
CID 119999431

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
The IUPAC name of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone (CID 111487194) is 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone.
What is the SMILES notation for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
The canonical SMILES for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone is O=C(Cc1cccc([N+](=O)[O-])c1)N1CCN(CCO)CC1.
What is the InChIKey of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
The InChIKey is QCROQKORVHJMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4/c18-9-8-15-4-6-16(7-5-15)14(19)11-12-2-1-3-13(10-12)17(20)21/h1-3,10,18H,4-9,11H2.
What are the key properties of 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone?
1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone has a molecular weight of 293.32 g/mol, XLogP of 0.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-hydroxyethyl)piperazin-1-yl]-2-(3-nitrophenyl)ethanone is sourced from PubChem (CID 111487194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).