2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile

C13H14BrN3O — CID 84600991

IUPAC2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile
SMILESCC(=O)N1CCC(Nc2ccc(Br)cc2C#N)C1
InChIInChI=1S/C13H14BrN3O/c1-9(18)17-5-4-12(8-17)16-13-3-2-11(14)6-10(13)7-15/h2-3,6,12,16H,4-5,8H2,1H3
InChIKeyWSLRLEKHFRHRRO-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.35
Rot. Bonds2

About 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile

2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile (PubChem CID 84600991) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile.

Molecular Properties

Compound Name2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile
PubChem CID84600991
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile
SMILESCC(=O)N1CCC(Nc2ccc(Br)cc2C#N)C1
InChIInChI=1S/C13H14BrN3O/c1-9(18)17-5-4-12(8-17)16-13-3-2-11(14)6-10(13)7-15/h2-3,6,12,16H,4-5,8H2,1H3
InChIKeyWSLRLEKHFRHRRO-UHFFFAOYSA-N
XLogP2.35
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile?
The IUPAC name of 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile (CID 84600991) is 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile.
What is the SMILES notation for 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile?
The canonical SMILES for 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile is CC(=O)N1CCC(Nc2ccc(Br)cc2C#N)C1.
What is the InChIKey of 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile?
The InChIKey is WSLRLEKHFRHRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-9(18)17-5-4-12(8-17)16-13-3-2-11(14)6-10(13)7-15/h2-3,6,12,16H,4-5,8H2,1H3.
What are the key properties of 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile?
2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile has a molecular weight of 308.18 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpyrrolidin-3-yl)amino]-5-bromobenzonitrile is sourced from PubChem (CID 84600991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).