1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide

C11H12F2N4O3 — CID 115509763

IUPAC1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N4O3/c12-6-3-7(13)10(17(19)20)8(4-6)16-2-1-15-5-9(16)11(14)18/h3-4,9,15H,1-2,5H2,(H2,14,18)
InChIKeyMNLSTNOAQUEONV-UHFFFAOYSA-N
MW286.24 g/mol
LogP0.14
Rot. Bonds3

About 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide

1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide (PubChem CID 115509763) has the molecular formula C11H12F2N4O3 and a molecular weight of 286.24 g/mol. Its IUPAC name is 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide
PubChem CID115509763
Molecular FormulaC11H12F2N4O3
Molecular Weight286.24 g/mol
Exact Mass286.09
IUPAC Name1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide
SMILESNC(=O)C1CNCCN1c1cc(F)cc(F)c1[N+](=O)[O-]
InChIInChI=1S/C11H12F2N4O3/c12-6-3-7(13)10(17(19)20)8(4-6)16-2-1-15-5-9(16)11(14)18/h3-4,9,15H,1-2,5H2,(H2,14,18)
InChIKeyMNLSTNOAQUEONV-UHFFFAOYSA-N
XLogP0.14
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 50.14
H-Bond Donors ≤ 52
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 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide?
The IUPAC name of 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide (CID 115509763) is 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide.
What is the SMILES notation for 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide?
The canonical SMILES for 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide is NC(=O)C1CNCCN1c1cc(F)cc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide?
The InChIKey is MNLSTNOAQUEONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N4O3/c12-6-3-7(13)10(17(19)20)8(4-6)16-2-1-15-5-9(16)11(14)18/h3-4,9,15H,1-2,5H2,(H2,14,18).
What are the key properties of 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide?
1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide has a molecular weight of 286.24 g/mol, XLogP of 0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-difluoro-2-nitrophenyl)piperazine-2-carboxamide is sourced from PubChem (CID 115509763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).