ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate

C13H16FN3O4 — CID 2916355

IUPACethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O4/c1-2-21-13(18)16-7-5-15(6-8-16)11-4-3-10(14)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3
InChIKeyMFNIRRVDAVYYHI-UHFFFAOYSA-N
MW297.29 g/mol
LogP2.01
Rot. Bonds3

About ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate

ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate (PubChem CID 2916355) has the molecular formula C13H16FN3O4 and a molecular weight of 297.29 g/mol. Its IUPAC name is ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate
PubChem CID2916355
Molecular FormulaC13H16FN3O4
Molecular Weight297.29 g/mol
Exact Mass297.11
IUPAC Nameethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H16FN3O4/c1-2-21-13(18)16-7-5-15(6-8-16)11-4-3-10(14)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3
InChIKeyMFNIRRVDAVYYHI-UHFFFAOYSA-N
XLogP2.01
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.29
LogP ≤ 52.01
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-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate (CID 2916355) is ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate is CCOC(=O)N1CCN(c2ccc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate?
The InChIKey is MFNIRRVDAVYYHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3O4/c1-2-21-13(18)16-7-5-15(6-8-16)11-4-3-10(14)9-12(11)17(19)20/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate?
ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate has a molecular weight of 297.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 2916355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).