2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile

C13H15BrN2 — CID 107276523

IUPAC2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C13H15BrN2/c1-13(2)5-6-16(9-13)11-4-3-10(8-15)12(14)7-11/h3-4,7H,5-6,9H2,1-2H3
InChIKeyVUOKVDWUMXSLSV-UHFFFAOYSA-N
MW279.18 g/mol
LogP3.56
Rot. Bonds1

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

2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (PubChem CID 107276523) has the molecular formula C13H15BrN2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
PubChem CID107276523
Molecular FormulaC13H15BrN2
Molecular Weight279.18 g/mol
Exact Mass278.04
IUPAC Name2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
SMILESCC1(C)CCN(c2ccc(C#N)c(Br)c2)C1
InChIInChI=1S/C13H15BrN2/c1-13(2)5-6-16(9-13)11-4-3-10(8-15)12(14)7-11/h3-4,7H,5-6,9H2,1-2H3
InChIKeyVUOKVDWUMXSLSV-UHFFFAOYSA-N
XLogP3.56
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-(3,3-diethylpyrrolidin-1-yl)benzonitrile
CID 107276524
2-bromo-4-(4,4-diethylpiperidin-1-yl)benzonitrile
CID 107276336
5-(3,3-dimethylpyrrolidin-1-yl)-2-nitrobenzonitrile
CID 113324277
2-bromo-4-(2,5-dihydropyrrol-1-yl)benzonitrile
CID 130160926
3-(3,3-dimethylpyrrolidin-1-yl)benzonitrile
CID 102816849
2-bromo-4-(4-phenylpiperazin-1-yl)benzonitrile
CID 107275801
2-amino-5-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 113323967
2-bromo-5-(3,3-difluoropyrrolidin-1-yl)benzonitrile
CID 86811052
2-bromo-4-(4-propylpiperazin-1-yl)benzonitrile
CID 107275851
2-bromo-4-(1,4-thiazepan-4-yl)benzonitrile
CID 107276033
2-(3-bromo-4-cyanophenyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 107275649
2-bromo-4-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 107280761

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile (CID 107276523) is 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is CC1(C)CCN(c2ccc(C#N)c(Br)c2)C1.
What is the InChIKey of 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is VUOKVDWUMXSLSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2/c1-13(2)5-6-16(9-13)11-4-3-10(8-15)12(14)7-11/h3-4,7H,5-6,9H2,1-2H3.
What are the key properties of 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile?
2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 279.18 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(3,3-dimethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 107276523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).