2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile

C11H9BrN2 — CID 130160926

IUPAC2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC=CC2)cc1Br
InChIInChI=1S/C11H9BrN2/c12-11-7-10(4-3-9(11)8-13)14-5-1-2-6-14/h1-4,7H,5-6H2
InChIKeyYNYNDSLWQNBYPQ-UHFFFAOYSA-N
MW249.11 g/mol
LogP2.70
Rot. Bonds1

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

2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile (PubChem CID 130160926) has the molecular formula C11H9BrN2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
PubChem CID130160926
Molecular FormulaC11H9BrN2
Molecular Weight249.11 g/mol
Exact Mass247.99
IUPAC Name2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
SMILESN#Cc1ccc(N2CC=CC2)cc1Br
InChIInChI=1S/C11H9BrN2/c12-11-7-10(4-3-9(11)8-13)14-5-1-2-6-14/h1-4,7H,5-6H2
InChIKeyYNYNDSLWQNBYPQ-UHFFFAOYSA-N
XLogP2.70
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
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2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
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2-bromo-4-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)benzonitrile
CID 107276344
2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 107276524
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
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4-[(3aR,7aS)-5-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-2-bromobenzonitrile
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2-bromo-4-[3-(trifluoromethyl)piperidin-1-yl]benzonitrile
CID 107276465
2-bromo-4-[3-(dimethylamino)piperidin-1-yl]benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile (CID 130160926) is 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile is N#Cc1ccc(N2CC=CC2)cc1Br.
What is the InChIKey of 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile?
The InChIKey is YNYNDSLWQNBYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2/c12-11-7-10(4-3-9(11)8-13)14-5-1-2-6-14/h1-4,7H,5-6H2.
What are the key properties of 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile?
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile has a molecular weight of 249.11 g/mol, XLogP of 2.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile is sourced from PubChem (CID 130160926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).