4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile

C13H11BrN2 — CID 139231330

IUPAC4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1cc(C#N)ccc1Br
InChIInChI=1S/C13H11BrN2/c1-9-3-4-10(2)16(9)13-7-11(8-15)5-6-12(13)14/h3-7H,1-2H3
InChIKeyHLQOZPAZOGGXOY-UHFFFAOYSA-N
MW275.15 g/mol
LogP3.73
Rot. Bonds1

About 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile

4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile (PubChem CID 139231330) has the molecular formula C13H11BrN2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile
PubChem CID139231330
Molecular FormulaC13H11BrN2
Molecular Weight275.15 g/mol
Exact Mass274.01
IUPAC Name4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile
SMILESCc1ccc(C)n1-c1cc(C#N)ccc1Br
InChIInChI=1S/C13H11BrN2/c1-9-3-4-10(2)16(9)13-7-11(8-15)5-6-12(13)14/h3-7H,1-2H3
InChIKeyHLQOZPAZOGGXOY-UHFFFAOYSA-N
XLogP3.73
TPSA28.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 107808307
5-bromo-2-(2,5-dimethylpyrrol-1-yl)benzonitrile
CID 82708807
3-(2-bromo-5-methoxyphenyl)-2-sulfanylidene-1H-benzimidazole-5-carbonitrile
CID 104714542
3-bromo-4-(2-bromo-4-methylphenoxy)benzonitrile
CID 82798072
3-bromo-4-iodobenzonitrile
CID 26598355
1-(4-bromo-2,3-dichlorophenyl)-2,5-dimethylpyrrole
CID 107792721
3-bromo-4-(3,5-dimethylphenoxy)benzonitrile
CID 82797320
3-(2,5-dihydropyrrol-1-yl)-4-methylbenzonitrile
CID 79686863
3-bromo-4-formylbenzonitrile
CID 20510518
4-amino-3-methylbenzonitrile
CID 7010316
3-bromo-4-(4-chloro-3,5-dimethylpyrazol-1-yl)benzonitrile
CID 82798420
4-(azepan-1-yl)-3-bromobenzonitrile
CID 79018836

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The IUPAC name of 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile (CID 139231330) is 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile.
What is the SMILES notation for 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The canonical SMILES for 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile is Cc1ccc(C)n1-c1cc(C#N)ccc1Br.
What is the InChIKey of 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile?
The InChIKey is HLQOZPAZOGGXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN2/c1-9-3-4-10(2)16(9)13-7-11(8-15)5-6-12(13)14/h3-7H,1-2H3.
What are the key properties of 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile?
4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile has a molecular weight of 275.15 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-(2,5-dimethylpyrrol-1-yl)benzonitrile is sourced from PubChem (CID 139231330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).