1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one

C15H19N3O3 — CID 77052210

IUPAC1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C(C)CN1
InChIInChI=1S/C15H19N3O3/c1-11-10-17(12(2)9-16-11)15(19)7-6-13-4-3-5-14(8-13)18(20)21/h3-8,11-12,16H,9-10H2,1-2H3
InChIKeyQGQQYLBHHRVPPB-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.82
Rot. Bonds3

About 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one

1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 77052210) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID77052210
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
SMILESCC1CN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C(C)CN1
InChIInChI=1S/C15H19N3O3/c1-11-10-17(12(2)9-16-11)15(19)7-6-13-4-3-5-14(8-13)18(20)21/h3-8,11-12,16H,9-10H2,1-2H3
InChIKeyQGQQYLBHHRVPPB-UHFFFAOYSA-N
XLogP1.82
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

(E)-1-(2-methyl-2,3-dihydroindol-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 17320606
(E)-1-[(2S)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903270
(E)-1-[(2R)-6-fluoro-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
CID 903272
N-[1-[3-(3-nitrophenyl)prop-2-enoyl]-6-(trifluoromethyl)piperidin-3-yl]acetamide
CID 126801268
(E)-1-[(2S)-2-methylpiperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 82705198
(E)-1-(4-methylpiperazin-4-ium-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7040099
1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682150
(E)-1-morpholin-4-yl-3-(3-nitrophenyl)prop-2-en-1-one
CID 682151
4-[(E)-3-(3-nitrophenyl)prop-2-enoyl]piperazine-1-carboxamide
CID 141126730
(7S)-1-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-7-phenyl-1,4-diazepan-5-one
CID 94130895
(E)-1-(4-methylsulfonylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 39688380
1-(3-cyclopropyl-3-hydroxyazetidin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 77104142

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one (CID 77052210) is 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is CC1CN(C(=O)C=Cc2cccc([N+](=O)[O-])c2)C(C)CN1.
What is the InChIKey of 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is QGQQYLBHHRVPPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11-10-17(12(2)9-16-11)15(19)7-6-13-4-3-5-14(8-13)18(20)21/h3-8,11-12,16H,9-10H2,1-2H3.
What are the key properties of 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one?
1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 289.33 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylpiperazin-1-yl)-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 77052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).