1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine

C10H9BrF2N2O2 — CID 168515363

IUPAC1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(F)c(F)c(Br)c1N1CCCC1
InChIInChI=1S/C10H9BrF2N2O2/c11-8-9(13)6(12)5-7(15(16)17)10(8)14-3-1-2-4-14/h5H,1-4H2
InChIKeyQKTRWCHQAISGGZ-UHFFFAOYSA-N
MW307.09 g/mol
LogP3.24
Rot. Bonds2

About 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine

1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine (PubChem CID 168515363) has the molecular formula C10H9BrF2N2O2 and a molecular weight of 307.09 g/mol. Its IUPAC name is 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine.

Molecular Properties

Compound Name1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
PubChem CID168515363
Molecular FormulaC10H9BrF2N2O2
Molecular Weight307.09 g/mol
Exact Mass305.98
IUPAC Name1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine
SMILESO=[N+]([O-])c1cc(F)c(F)c(Br)c1N1CCCC1
InChIInChI=1S/C10H9BrF2N2O2/c11-8-9(13)6(12)5-7(15(16)17)10(8)14-3-1-2-4-14/h5H,1-4H2
InChIKeyQKTRWCHQAISGGZ-UHFFFAOYSA-N
XLogP3.24
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.09
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', '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

1-(2-bromo-3,4-dimethyl-6-nitrophenyl)pyrrolidine
CID 168513229
1-(4-bromo-2-methyl-6-nitrophenyl)piperidine
CID 151284245
2-bromo-4-fluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 4917904
3,5-dinitro-4-pyrrolidin-1-ylbenzoic acid
CID 12005642
1-[2-bromo-6-nitro-4-(trifluoromethoxy)phenyl]pyrrolidine
CID 168512262
2,4-difluoro-3-(4-methylpiperazin-1-yl)-6-nitroaniline
CID 18792757
1-(4-fluoro-2-nitro-5-pyrrolidin-1-ylphenyl)-4-methylpiperazine
CID 2929478
3-bromo-1,2-difluoro-4-nitrobenzene
CID 574589
4-(4-fluoro-2-nitro-5-piperidin-1-ylphenyl)morpholine
CID 2872322
1-(2-fluoro-4-nitro-5-piperazin-1-ylphenyl)azepane
CID 2929455
1-(3,4-dimethyl-2,6-dinitrophenyl)piperidine
CID 12767694
2-fluoro-5-nitro-4-pyrrolidin-1-ylbenzaldehyde
CID 118226277

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine?
The IUPAC name of 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine (CID 168515363) is 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine.
What is the SMILES notation for 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine?
The canonical SMILES for 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine is O=[N+]([O-])c1cc(F)c(F)c(Br)c1N1CCCC1.
What is the InChIKey of 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine?
The InChIKey is QKTRWCHQAISGGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrF2N2O2/c11-8-9(13)6(12)5-7(15(16)17)10(8)14-3-1-2-4-14/h5H,1-4H2.
What are the key properties of 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine?
1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine has a molecular weight of 307.09 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-3,4-difluoro-6-nitrophenyl)pyrrolidine is sourced from PubChem (CID 168515363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).