ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate

C19H20N4O6 — CID 132593814

IUPACethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O6/c1-2-29-19(24)14-12-16(22(25)26)18(17(13-14)23(27)28)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3
InChIKeyCWQYJDZKYSBMIW-UHFFFAOYSA-N
MW400.39 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate

ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate (PubChem CID 132593814) has the molecular formula C19H20N4O6 and a molecular weight of 400.39 g/mol. Its IUPAC name is ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
PubChem CID132593814
Molecular FormulaC19H20N4O6
Molecular Weight400.39 g/mol
Exact Mass400.14
IUPAC Nameethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
SMILESCCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N4O6/c1-2-29-19(24)14-12-16(22(25)26)18(17(13-14)23(27)28)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3
InChIKeyCWQYJDZKYSBMIW-UHFFFAOYSA-N
XLogP3.01
TPSA119.06 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

ethyl 3-chloro-4-(4-ethylpiperazin-1-yl)-5-nitrobenzoate
CID 56773097
ethyl 4-(3,5-dimethylpiperidin-1-yl)-3,5-dinitrobenzoate
CID 132593782
methyl 4-[4-(4-methoxyphenyl)piperazin-1-yl]-3,5-dinitrobenzoate
CID 132593818
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 4-methoxy-3-nitrobenzoate
CID 7954100
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 133360841
ethyl 3-nitro-5-[4-(2-nitrophenyl)piperazine-1-carbonyl]benzoate
CID 46563052
ethyl 4-chloro-3-methyl-5-nitrobenzoate
CID 70402498
4-(4-ethoxycarbonyl-2-nitrophenyl)piperidine-1-carboxylic acid
CID 123545705
(4-ethoxycarbonyl-2-nitrophenyl)boronic acid
CID 2773403
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
ethyl 4-ethyl-3-nitrobenzoate
CID 43448997

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate?
The IUPAC name of ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate (CID 132593814) is ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate.
What is the SMILES notation for ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate?
The canonical SMILES for ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate is CCOC(=O)c1cc([N+](=O)[O-])c(N2CCN(c3ccccc3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate?
The InChIKey is CWQYJDZKYSBMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O6/c1-2-29-19(24)14-12-16(22(25)26)18(17(13-14)23(27)28)21-10-8-20(9-11-21)15-6-4-3-5-7-15/h3-7,12-13H,2,8-11H2,1H3.
What are the key properties of ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate?
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate has a molecular weight of 400.39 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate is sourced from PubChem (CID 132593814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).