ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate

C13H17N3O4 — CID 2933428

IUPACethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)15-9-7-14(8-10-15)11-3-5-12(6-4-11)16(18)19/h3-6H,2,7-10H2,1H3
InChIKeyDRMNLUNMWNYMQU-UHFFFAOYSA-N
MW279.30 g/mol
LogP1.87
Rot. Bonds3

About ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate

ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate (PubChem CID 2933428) has the molecular formula C13H17N3O4 and a molecular weight of 279.30 g/mol. Its IUPAC name is ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
PubChem CID2933428
Molecular FormulaC13H17N3O4
Molecular Weight279.30 g/mol
Exact Mass279.12
IUPAC Nameethyl 4-(4-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H17N3O4/c1-2-20-13(17)15-9-7-14(8-10-15)11-3-5-12(6-4-11)16(18)19/h3-6H,2,7-10H2,1H3
InChIKeyDRMNLUNMWNYMQU-UHFFFAOYSA-N
XLogP1.87
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate (CID 2933428) is ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is DRMNLUNMWNYMQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4/c1-2-20-13(17)15-9-7-14(8-10-15)11-3-5-12(6-4-11)16(18)19/h3-6H,2,7-10H2,1H3.
What are the key properties of ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate?
ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 279.30 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 2933428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).