5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile

C12H8BrFN2 — CID 116828179

IUPAC5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(-c2cc(Br)ccc2F)cc1C#N
InChIInChI=1S/C12H8BrFN2/c1-7-8(6-15)4-12(16-7)10-5-9(13)2-3-11(10)14/h2-5,16H,1H3
InChIKeyXDSLGASTRPQNOX-UHFFFAOYSA-N
MW279.11 g/mol
LogP3.76
Rot. Bonds1

About 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile

5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 116828179) has the molecular formula C12H8BrFN2 and a molecular weight of 279.11 g/mol. Its IUPAC name is 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID116828179
Molecular FormulaC12H8BrFN2
Molecular Weight279.11 g/mol
Exact Mass277.99
IUPAC Name5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(-c2cc(Br)ccc2F)cc1C#N
InChIInChI=1S/C12H8BrFN2/c1-7-8(6-15)4-12(16-7)10-5-9(13)2-3-11(10)14/h2-5,16H,1H3
InChIKeyXDSLGASTRPQNOX-UHFFFAOYSA-N
XLogP3.76
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.11
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

5-(2-bromophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828202
5-(3-chloro-4-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 116828156
2-(5-bromo-2-fluorophenyl)-3,5-difluorobenzonitrile
CID 22329562
2-(2-fluoro-5-methylphenyl)-4-methylbenzonitrile
CID 172915416
4-(5-bromo-2-fluorophenyl)-2-hydroxy-6-oxo-1H-pyridine-3-carbonitrile
CID 116862206
5-bromo-2-(4-bromo-2-methylphenyl)benzonitrile
CID 175534790
2-(5-bromo-2-fluorophenyl)-3H-benzimidazole-5-carbonitrile
CID 78908153
5-(5-bromo-2-fluorophenyl)-1,2-oxazole-3-carbonitrile
CID 116858941
6-(5-bromo-2-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylic acid
CID 82973284
2-(2-fluoro-5-methoxyphenyl)-4-methylbenzonitrile
CID 172915420
5-(4-ethylphenyl)-2-methyl-1H-pyrrole-3-carbonitrile
CID 59930384
2-amino-4-(5-bromo-2-fluorophenyl)-6-(4-methylphenyl)pyridine-3-carbonitrile
CID 3366666

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile (CID 116828179) is 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(-c2cc(Br)ccc2F)cc1C#N.
What is the InChIKey of 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is XDSLGASTRPQNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrFN2/c1-7-8(6-15)4-12(16-7)10-5-9(13)2-3-11(10)14/h2-5,16H,1H3.
What are the key properties of 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile?
5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 279.11 g/mol, XLogP of 3.76, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-2-fluorophenyl)-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 116828179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).