1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide

C12H14BrFN4O3 — CID 116739541

IUPAC1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrFN4O3/c1-15-12(19)11-6-16-2-3-17(11)9-4-7(13)8(14)5-10(9)18(20)21/h4-5,11,16H,2-3,6H2,1H3,(H,15,19)
InChIKeyYSKZCGHYIXWQCB-UHFFFAOYSA-N
MW361.17 g/mol
LogP1.02
Rot. Bonds3

About 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide

1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide (PubChem CID 116739541) has the molecular formula C12H14BrFN4O3 and a molecular weight of 361.17 g/mol. Its IUPAC name is 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide.

Molecular Properties

Compound Name1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide
PubChem CID116739541
Molecular FormulaC12H14BrFN4O3
Molecular Weight361.17 g/mol
Exact Mass360.02
IUPAC Name1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide
SMILESCNC(=O)C1CNCCN1c1cc(Br)c(F)cc1[N+](=O)[O-]
InChIInChI=1S/C12H14BrFN4O3/c1-15-12(19)11-6-16-2-3-17(11)9-4-7(13)8(14)5-10(9)18(20)21/h4-5,11,16H,2-3,6H2,1H3,(H,15,19)
InChIKeyYSKZCGHYIXWQCB-UHFFFAOYSA-N
XLogP1.02
TPSA87.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 51.02
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-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide?
The IUPAC name of 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide (CID 116739541) is 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide.
What is the SMILES notation for 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide?
The canonical SMILES for 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide is CNC(=O)C1CNCCN1c1cc(Br)c(F)cc1[N+](=O)[O-].
What is the InChIKey of 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide?
The InChIKey is YSKZCGHYIXWQCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFN4O3/c1-15-12(19)11-6-16-2-3-17(11)9-4-7(13)8(14)5-10(9)18(20)21/h4-5,11,16H,2-3,6H2,1H3,(H,15,19).
What are the key properties of 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide?
1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide has a molecular weight of 361.17 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-4-fluoro-2-nitrophenyl)-N-methylpiperazine-2-carboxamide is sourced from PubChem (CID 116739541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).