(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride

C13H18ClN3O3 — CID 119403441

IUPAC(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCCc1ccc(C(=O)N2CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-2-10-3-4-11(9-12(10)16(18)19)13(17)15-7-5-14-6-8-15;/h3-4,9,14H,2,5-8H2,1H3;1H
InChIKeyHJIBGNYMMKJSOA-UHFFFAOYSA-N
MW299.76 g/mol
LogP1.62
Rot. Bonds3

About (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride

(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride (PubChem CID 119403441) has the molecular formula C13H18ClN3O3 and a molecular weight of 299.76 g/mol. Its IUPAC name is (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride.

Molecular Properties

Compound Name(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
PubChem CID119403441
Molecular FormulaC13H18ClN3O3
Molecular Weight299.76 g/mol
Exact Mass299.10
IUPAC Name(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride
SMILESCCc1ccc(C(=O)N2CCNCC2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C13H17N3O3.ClH/c1-2-10-3-4-11(9-12(10)16(18)19)13(17)15-7-5-14-6-8-15;/h3-4,9,14H,2,5-8H2,1H3;1H
InChIKeyHJIBGNYMMKJSOA-UHFFFAOYSA-N
XLogP1.62
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.76
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-ethylphenyl)-piperazin-1-ylmethanone
CID 82554254
(3-fluoro-4-nitrophenyl)-piperazin-1-ylmethanone
CID 86004677
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
(4-ethyl-3-nitrophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119398471
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-piperazin-1-ylmethanone
CID 119400154
[3-(1-aminoethyl)piperidin-1-yl]-(4-ethyl-3-nitrophenyl)methanone
CID 119596338
4-ethyl-3-nitrobenzamide
CID 57169483
(3,4-diethoxyphenyl)-piperazin-1-ylmethanone;hydrochloride
CID 119400534
[4-(2-methoxypropyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 170008134
(3,4-dinitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 59139090
(4-amino-3-nitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 60635046
4-ethyl-N-(2-methyl-5-piperidin-4-yl-1,2,4-triazol-3-yl)-3-nitrobenzamide;hydrochloride
CID 120642931

Frequently Asked Questions

What is the IUPAC name of (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The IUPAC name of (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride (CID 119403441) is (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride.
What is the SMILES notation for (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The canonical SMILES for (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride is CCc1ccc(C(=O)N2CCNCC2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
The InChIKey is HJIBGNYMMKJSOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3.ClH/c1-2-10-3-4-11(9-12(10)16(18)19)13(17)15-7-5-14-6-8-15;/h3-4,9,14H,2,5-8H2,1H3;1H.
What are the key properties of (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride?
(4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride has a molecular weight of 299.76 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-3-nitrophenyl)-piperazin-1-ylmethanone;hydrochloride is sourced from PubChem (CID 119403441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).