4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one

C10H10BrFN4O3 — CID 75373927

IUPAC4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one
SMILESNc1c([N+](=O)[O-])cc(F)c(N2CCNC(=O)C2)c1Br
InChIInChI=1S/C10H10BrFN4O3/c11-8-9(13)6(16(18)19)3-5(12)10(8)15-2-1-14-7(17)4-15/h3H,1-2,4,13H2,(H,14,17)
InChIKeyQDMHIXCDIAVQCM-UHFFFAOYSA-N
MW333.12 g/mol
LogP1.01
Rot. Bonds2

About 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one

4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one (PubChem CID 75373927) has the molecular formula C10H10BrFN4O3 and a molecular weight of 333.12 g/mol. Its IUPAC name is 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one
PubChem CID75373927
Molecular FormulaC10H10BrFN4O3
Molecular Weight333.12 g/mol
Exact Mass331.99
IUPAC Name4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one
SMILESNc1c([N+](=O)[O-])cc(F)c(N2CCNC(=O)C2)c1Br
InChIInChI=1S/C10H10BrFN4O3/c11-8-9(13)6(16(18)19)3-5(12)10(8)15-2-1-14-7(17)4-15/h3H,1-2,4,13H2,(H,14,17)
InChIKeyQDMHIXCDIAVQCM-UHFFFAOYSA-N
XLogP1.01
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.12
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 4917904
4-(4-amino-2-fluorophenyl)piperazin-2-one
CID 28972585
3-nitro-4-(3-oxopiperazin-1-yl)benzaldehyde
CID 9113675
3-amino-4-(3-oxopiperazin-1-yl)cyclobut-3-ene-1,2-dione
CID 123935943
4-[2-nitro-4-(pentafluoro-λ6-sulfanyl)phenyl]piperazin-2-one
CID 126667736
2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 18792757
4-(4-fluoro-3-nitrobenzoyl)piperazin-2-one
CID 43215729
4-(4-amino-2,6-dichlorophenyl)piperazin-2-one
CID 106889764
4-[2,6-difluoro-4-(methylaminomethyl)phenyl]piperazin-2-one
CID 55145830
1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
CID 168515363
4-(5-bromo-3-fluoro-2-pyridinyl)piperazin-2-one
CID 104918758
4-[3-(methylamino)-2-nitrophenyl]piperazin-2-one
CID 80764910

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one?
The IUPAC name of 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one (CID 75373927) is 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one.
What is the SMILES notation for 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one?
The canonical SMILES for 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one is Nc1c([N+](=O)[O-])cc(F)c(N2CCNC(=O)C2)c1Br.
What is the InChIKey of 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one?
The InChIKey is QDMHIXCDIAVQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN4O3/c11-8-9(13)6(16(18)19)3-5(12)10(8)15-2-1-14-7(17)4-15/h3H,1-2,4,13H2,(H,14,17).
What are the key properties of 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one?
4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one has a molecular weight of 333.12 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-2-bromo-6-fluoro-4-nitrophenyl)piperazin-2-one is sourced from PubChem (CID 75373927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).