ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate

C15H19N3O5 — CID 951621

IUPACethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-12-5-3-4-6-13(12)18(21)22/h3-6H,2,7-11H2,1H3
InChIKeyRVDBFBWKRCUEKB-UHFFFAOYSA-N
MW321.33 g/mol
LogP1.44
Rot. Bonds4

About ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate

ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate (PubChem CID 951621) has the molecular formula C15H19N3O5 and a molecular weight of 321.33 g/mol. Its IUPAC name is ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate
PubChem CID951621
Molecular FormulaC15H19N3O5
Molecular Weight321.33 g/mol
Exact Mass321.13
IUPAC Nameethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H19N3O5/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-12-5-3-4-6-13(12)18(21)22/h3-6H,2,7-11H2,1H3
InChIKeyRVDBFBWKRCUEKB-UHFFFAOYSA-N
XLogP1.44
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate (CID 951621) is ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)Cc2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate?
The InChIKey is RVDBFBWKRCUEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O5/c1-2-23-15(20)17-9-7-16(8-10-17)14(19)11-12-5-3-4-6-13(12)18(21)22/h3-6H,2,7-11H2,1H3.
What are the key properties of ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate?
ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate has a molecular weight of 321.33 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(2-nitrophenyl)acetyl]piperazine-1-carboxylate is sourced from PubChem (CID 951621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).