(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone

C11H5BrF2N2O3 — CID 175523250

IUPAC(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone
SMILESO=C(c1c[nH]c(Br)c1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H5BrF2N2O3/c12-8-3-5(4-15-8)11(17)9-6(13)1-2-7(10(9)14)16(18)19/h1-4,15H
InChIKeyPVLLKXGQUHIJFS-UHFFFAOYSA-N
MW331.07 g/mol
LogP3.19
Rot. Bonds3

About (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone

(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone (PubChem CID 175523250) has the molecular formula C11H5BrF2N2O3 and a molecular weight of 331.07 g/mol. Its IUPAC name is (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone.

Molecular Properties

Compound Name(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone
PubChem CID175523250
Molecular FormulaC11H5BrF2N2O3
Molecular Weight331.07 g/mol
Exact Mass329.95
IUPAC Name(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone
SMILESO=C(c1c[nH]c(Br)c1)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H5BrF2N2O3/c12-8-3-5(4-15-8)11(17)9-6(13)1-2-7(10(9)14)16(18)19/h1-4,15H
InChIKeyPVLLKXGQUHIJFS-UHFFFAOYSA-N
XLogP3.19
TPSA76.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.07
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Related Compounds

2,6-difluoro-3-nitrobenzamide
CID 2780101
2-(4-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79757958
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
1-(2,6-difluoro-3-nitrophenyl)-2-(4-fluorophenyl)ethanone
CID 79757959
2-(3-bromophenyl)-1-(2,6-difluoro-3-nitrophenyl)ethanone
CID 79758652
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473
2,6-difluoro-N'-hydroxy-3-nitrobenzenecarboximidamide
CID 79755848
2,6-difluoro-3-nitrobenzoyl isocyanate
CID 23038946
[(2,6-difluoro-3-nitrobenzoyl)amino]urea
CID 79772861
N-(2-bromoethyl)-2,6-difluoro-3-nitrobenzamide
CID 79772843
2,6-difluoro-N'-methyl-3-nitrobenzenecarboximidamide
CID 79768181
2-bromo-6-fluoro-3-nitrophenol
CID 119015559

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone?
The IUPAC name of (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone (CID 175523250) is (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone.
What is the SMILES notation for (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone?
The canonical SMILES for (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone is O=C(c1c[nH]c(Br)c1)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone?
The InChIKey is PVLLKXGQUHIJFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5BrF2N2O3/c12-8-3-5(4-15-8)11(17)9-6(13)1-2-7(10(9)14)16(18)19/h1-4,15H.
What are the key properties of (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone?
(5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone has a molecular weight of 331.07 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1H-pyrrol-3-yl)-(2,6-difluoro-3-nitrophenyl)methanone is sourced from PubChem (CID 175523250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).