5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile

C12H9BrN2 — CID 164523372

IUPAC5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile
SMILESCn1c(C#N)cc(-c2ccccc2)c1Br
InChIInChI=1S/C12H9BrN2/c1-15-10(8-14)7-11(12(15)13)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyZLMJFKHHZIIDDU-UHFFFAOYSA-N
MW261.12 g/mol
LogP3.33
Rot. Bonds1

About 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile

5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile (PubChem CID 164523372) has the molecular formula C12H9BrN2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile
PubChem CID164523372
Molecular FormulaC12H9BrN2
Molecular Weight261.12 g/mol
Exact Mass259.99
IUPAC Name5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile
SMILESCn1c(C#N)cc(-c2ccccc2)c1Br
InChIInChI=1S/C12H9BrN2/c1-15-10(8-14)7-11(12(15)13)9-5-3-2-4-6-9/h2-7H,1H3
InChIKeyZLMJFKHHZIIDDU-UHFFFAOYSA-N
XLogP3.33
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile?
The IUPAC name of 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile (CID 164523372) is 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile.
What is the SMILES notation for 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile?
The canonical SMILES for 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile is Cn1c(C#N)cc(-c2ccccc2)c1Br.
What is the InChIKey of 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile?
The InChIKey is ZLMJFKHHZIIDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2/c1-15-10(8-14)7-11(12(15)13)9-5-3-2-4-6-9/h2-7H,1H3.
What are the key properties of 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile?
5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile has a molecular weight of 261.12 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-4-phenylpyrrole-2-carbonitrile is sourced from PubChem (CID 164523372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).