1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

C14H16ClN3O — CID 106150510

IUPAC1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C14H16ClN3O/c1-14(13(19)17-2)5-6-18(9-14)12-7-11(15)4-3-10(12)8-16/h3-4,7H,5-6,9H2,1-2H3,(H,17,19)
InChIKeyHPZWVRGIXUEZEE-UHFFFAOYSA-N
MW277.75 g/mol
LogP2.17
Rot. Bonds2

About 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide

1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (PubChem CID 106150510) has the molecular formula C14H16ClN3O and a molecular weight of 277.75 g/mol. Its IUPAC name is 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
PubChem CID106150510
Molecular FormulaC14H16ClN3O
Molecular Weight277.75 g/mol
Exact Mass277.10
IUPAC Name1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
SMILESCNC(=O)C1(C)CCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C14H16ClN3O/c1-14(13(19)17-2)5-6-18(9-14)12-7-11(15)4-3-10(12)8-16/h3-4,7H,5-6,9H2,1-2H3,(H,17,19)
InChIKeyHPZWVRGIXUEZEE-UHFFFAOYSA-N
XLogP2.17
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
1-(2-carbamothioyl-4-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318502
1-[4-chloro-2-(hydroxymethyl)phenyl]-N,3-dimethylpyrrolidine-3-carboxamide
CID 106319086
1-(2-amino-5-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317647
3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
1-(4-cyano-3-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318429
1-(2-cyano-3-pyridinyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318434
1-(4-cyano-2,6-difluorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150508
1-(4-carbamothioyl-2-chlorophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318487
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
CID 115682921
3-amino-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
CID 106321390

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The IUPAC name of 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide (CID 106150510) is 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The canonical SMILES for 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is CNC(=O)C1(C)CCN(c2cc(Cl)ccc2C#N)C1.
What is the InChIKey of 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
The InChIKey is HPZWVRGIXUEZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O/c1-14(13(19)17-2)5-6-18(9-14)12-7-11(15)4-3-10(12)8-16/h3-4,7H,5-6,9H2,1-2H3,(H,17,19).
What are the key properties of 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide?
1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide has a molecular weight of 277.75 g/mol, XLogP of 2.17, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide is sourced from PubChem (CID 106150510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).