1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide

C13H14BrN3O — CID 82797077

IUPAC1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C13H14BrN3O/c1-16-13(18)12-3-2-6-17(12)11-5-4-9(8-15)7-10(11)14/h4-5,7,12H,2-3,6H2,1H3,(H,16,18)
InChIKeyXUZQHBUISDDGOL-UHFFFAOYSA-N
MW308.18 g/mol
LogP2.04
Rot. Bonds2

About 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide

1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide (PubChem CID 82797077) has the molecular formula C13H14BrN3O and a molecular weight of 308.18 g/mol. Its IUPAC name is 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
PubChem CID82797077
Molecular FormulaC13H14BrN3O
Molecular Weight308.18 g/mol
Exact Mass307.03
IUPAC Name1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
SMILESCNC(=O)C1CCCN1c1ccc(C#N)cc1Br
InChIInChI=1S/C13H14BrN3O/c1-16-13(18)12-3-2-6-17(12)11-5-4-9(8-15)7-10(11)14/h4-5,7,12H,2-3,6H2,1H3,(H,16,18)
InChIKeyXUZQHBUISDDGOL-UHFFFAOYSA-N
XLogP2.04
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 ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-bromo-4-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 82797388
1-(2-bromo-4-cyanophenyl)-N-methylpiperazine-2-carboxamide
CID 82810558
4-(2-bromo-4-cyanophenyl)-N-propan-2-ylmorpholine-3-carboxamide
CID 83098057
1-(4-amino-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 54985330
1-(4-cyano-2-methylphenyl)pyrrolidine-2-carboxylic acid
CID 60930016
1-(5-chloro-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 63094081
3-bromo-4-[2-[2-(methylamino)ethyl]piperidin-1-yl]benzonitrile
CID 82810078
5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 55010109
1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
CID 63087200
methyl 1-(4-cyano-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 62006998
1-[2-amino-5-(methylcarbamoyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 63357045
4-(2,3,3a,4,5,6,7,7a-octahydroindol-1-yl)-3-bromobenzonitrile
CID 82796884

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide (CID 82797077) is 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide is CNC(=O)C1CCCN1c1ccc(C#N)cc1Br.
What is the InChIKey of 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
The InChIKey is XUZQHBUISDDGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O/c1-16-13(18)12-3-2-6-17(12)11-5-4-9(8-15)7-10(11)14/h4-5,7,12H,2-3,6H2,1H3,(H,16,18).
What are the key properties of 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide?
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide has a molecular weight of 308.18 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 82797077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).