ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate

C20H20N4O4 — CID 133360841

IUPACethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CCN(c3ccccc3C#N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4/c1-2-28-20(25)17-13-16(7-8-19(17)24(26)27)22-9-11-23(12-10-22)18-6-4-3-5-15(18)14-21/h3-8,13H,2,9-12H2,1H3
InChIKeyAIRDINMCFQIRRO-UHFFFAOYSA-N
MW380.40 g/mol
LogP2.97
Rot. Bonds5

About ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate

ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate (PubChem CID 133360841) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate.

Molecular Properties

Compound Nameethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
PubChem CID133360841
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Nameethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate
SMILESCCOC(=O)c1cc(N2CCN(c3ccccc3C#N)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4/c1-2-28-20(25)17-13-16(7-8-19(17)24(26)27)22-9-11-23(12-10-22)18-6-4-3-5-15(18)14-21/h3-8,13H,2,9-12H2,1H3
InChIKeyAIRDINMCFQIRRO-UHFFFAOYSA-N
XLogP2.97
TPSA99.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-nitro-5-piperazin-1-ylbenzoate
CID 68652562
1-(3-ethoxycarbonyl-4-nitrophenyl)azetidine-3-carboxylic acid
CID 122064608
ethyl 5-(4-acetamidopiperidin-1-yl)-2-nitrobenzoate
CID 133360562
azanium 5-[4-(2-methoxyphenyl)piperazin-1-yl]-2-nitrobenzoate
CID 24812703
1-(3-ethoxycarbonyl-4-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 122058970
ethyl 2-nitro-5-[4-(1H-pyrazol-5-yl)piperidin-1-yl]benzoate
CID 133360805
ethyl 3,5-dinitro-4-(4-phenylpiperazin-1-yl)benzoate
CID 132593814
1-(3-ethoxycarbonyl-4-nitrophenyl)-5-methylpiperidine-3-carboxylic acid
CID 122106954
methyl 5-[4-(4-acetyl-2-fluorophenyl)piperazin-1-yl]-2-nitrobenzoate
CID 36589739
methyl 5-[4-[(4-cyanophenyl)methyl]-1,4-diazepan-1-yl]-2-nitrobenzoate
CID 36592451
ethyl 5-[(2S,4S)-4-ethyl-2-methylpiperidin-1-yl]-2-nitrobenzoate
CID 175096707
methyl 5-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-2-nitrobenzoate
CID 36726166

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate?
The IUPAC name of ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate (CID 133360841) is ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate.
What is the SMILES notation for ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate?
The canonical SMILES for ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate is CCOC(=O)c1cc(N2CCN(c3ccccc3C#N)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate?
The InChIKey is AIRDINMCFQIRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-20(25)17-13-16(7-8-19(17)24(26)27)22-9-11-23(12-10-22)18-6-4-3-5-15(18)14-21/h3-8,13H,2,9-12H2,1H3.
What are the key properties of ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate?
ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate has a molecular weight of 380.40 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(2-cyanophenyl)piperazin-1-yl]-2-nitrobenzoate is sourced from PubChem (CID 133360841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).