ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate

C18H19N3O6 — CID 169333675

IUPACethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccc(C=O)o3)c2)CC1
InChIInChI=1S/C18H19N3O6/c1-2-26-18(23)20-9-7-19(8-10-20)13-3-5-16(21(24)25)15(11-13)17-6-4-14(12-22)27-17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyDNZHBMMHTGWDBT-UHFFFAOYSA-N
MW373.37 g/mol
LogP2.95
Rot. Bonds5

About ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate

ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate (PubChem CID 169333675) has the molecular formula C18H19N3O6 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
PubChem CID169333675
Molecular FormulaC18H19N3O6
Molecular Weight373.37 g/mol
Exact Mass373.13
IUPAC Nameethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccc(C=O)o3)c2)CC1
InChIInChI=1S/C18H19N3O6/c1-2-26-18(23)20-9-7-19(8-10-20)13-3-5-16(21(24)25)15(11-13)17-6-4-14(12-22)27-17/h3-6,11-12H,2,7-10H2,1H3
InChIKeyDNZHBMMHTGWDBT-UHFFFAOYSA-N
XLogP2.95
TPSA106.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

ethyl 4-[3-(furan-2-yl)-4-nitrophenyl]piperazine-1-carboxylate
CID 168526324
5-(5-ethoxy-2-nitrophenyl)furan-2-carbaldehyde
CID 169332012
ethyl 4-(5-formylfuran-2-yl)piperazine-1-carboxylate
CID 39196910
ethyl 4-[3-[(E)-(2,5-dioxoimidazolidin-4-ylidene)methyl]-4-nitrophenyl]piperazine-1-carboxylate
CID 67907027
ethyl 4-(6-amino-3-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 12919353
ethyl N-[4-(5-formylfuran-2-yl)-2-nitrophenyl]carbamate
CID 169333360
5-(2,4-dimethyl-5-nitrophenyl)furan-2-carbaldehyde
CID 3470512
ethyl 4-(6-chloro-5-nitro-2-pyridinyl)piperazine-1-carboxylate
CID 13290753
ethyl 4-(4-ethoxycarbonyl-2-nitrophenyl)piperazine-1-carboxylate
CID 68642035
ethyl 4-(4-benzoylpiperazin-1-yl)-3-(5-formylfuran-2-yl)benzoate
CID 169333206
5-(2-hydroxy-5-methyl-3-nitrophenyl)furan-2-carbaldehyde
CID 169334795
ethyl 4-[2-[4-(4-nitrophenyl)piperazin-1-yl]acetyl]piperazine-1-carboxylate
CID 8590983

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate (CID 169333675) is ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])c(-c3ccc(C=O)o3)c2)CC1.
What is the InChIKey of ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
The InChIKey is DNZHBMMHTGWDBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O6/c1-2-26-18(23)20-9-7-19(8-10-20)13-3-5-16(21(24)25)15(11-13)17-6-4-14(12-22)27-17/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate?
ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(5-formylfuran-2-yl)-4-nitrophenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169333675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).