ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride

C15H20ClN3O4 — CID 70534670

IUPACethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride
SMILESCCOC(=O)C=Cc1ccc(C2CNCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H19N3O4.ClH/c1-2-22-15(19)6-5-11-3-4-12(9-14(11)18(20)21)13-10-16-7-8-17-13;/h3-6,9,13,16-17H,2,7-8,10H2,1H3;1H
InChIKeyBUUSZTYNTQYQJP-UHFFFAOYSA-N
MW341.80 g/mol
LogP1.83
Rot. Bonds5

About ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride

ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride (PubChem CID 70534670) has the molecular formula C15H20ClN3O4 and a molecular weight of 341.80 g/mol. Its IUPAC name is ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride
PubChem CID70534670
Molecular FormulaC15H20ClN3O4
Molecular Weight341.80 g/mol
Exact Mass341.11
IUPAC Nameethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride
SMILESCCOC(=O)C=Cc1ccc(C2CNCCN2)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H19N3O4.ClH/c1-2-22-15(19)6-5-11-3-4-12(9-14(11)18(20)21)13-10-16-7-8-17-13;/h3-6,9,13,16-17H,2,7-8,10H2,1H3;1H
InChIKeyBUUSZTYNTQYQJP-UHFFFAOYSA-N
XLogP1.83
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

(2S)-2-(4-methyl-3-nitrophenyl)piperazine;hydrochloride
CID 171193790
ethyl 3-(4-cyano-2-nitrophenyl)prop-2-enoate
CID 57056686
(2R)-2-(4-methyl-3-nitrophenyl)piperazine
CID 171194425
ethyl (E)-3-[4-(2-methoxyethoxy)-2-nitrophenyl]prop-2-enoate
CID 86617663
4-[(2S)-aziridin-2-yl]-2-nitrobenzaldehyde
CID 87074009
ethyl 3-(2-amino-4-nitrophenyl)prop-2-enoate
CID 169480615
4-[(E)-3-ethoxy-3-oxoprop-1-enyl]-2-fluoro-5-nitrobenzoic acid
CID 175241090
ethyl (E)-3-(2,4-dimethyl-3,5-dinitrophenyl)prop-2-enoate
CID 23009689
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694
ethyl 3-(2,4-difluoro-5-nitrophenyl)prop-2-enoate
CID 169480851
2-methylpropyl (E)-3-[4-[(E)-3-(2-methylpropoxy)-3-oxoprop-1-enyl]-3-nitrophenyl]prop-2-enoate
CID 144870722
ethyl (E)-3-(2-chloro-6-nitrophenyl)prop-2-enoate
CID 101211671

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride?
The IUPAC name of ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride (CID 70534670) is ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride.
What is the SMILES notation for ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride?
The canonical SMILES for ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride is CCOC(=O)C=Cc1ccc(C2CNCCN2)cc1[N+](=O)[O-].Cl.
What is the InChIKey of ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride?
The InChIKey is BUUSZTYNTQYQJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O4.ClH/c1-2-22-15(19)6-5-11-3-4-12(9-14(11)18(20)21)13-10-16-7-8-17-13;/h3-6,9,13,16-17H,2,7-8,10H2,1H3;1H.
What are the key properties of ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride?
ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride has a molecular weight of 341.80 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-nitro-4-piperazin-2-ylphenyl)prop-2-enoate;hydrochloride is sourced from PubChem (CID 70534670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).