N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide

C13H14ClN3O — CID 113402290

IUPACN-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C13H14ClN3O/c1-9(18)16-12-4-5-17(8-12)13-3-2-11(14)6-10(13)7-15/h2-3,6,12H,4-5,8H2,1H3,(H,16,18)
InChIKeyXYHHOGWHZAZBOB-UHFFFAOYSA-N
MW263.73 g/mol
LogP1.93
Rot. Bonds2

About N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide

N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide (PubChem CID 113402290) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
PubChem CID113402290
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC NameN-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(c2ccc(Cl)cc2C#N)C1
InChIInChI=1S/C13H14ClN3O/c1-9(18)16-12-4-5-17(8-12)13-3-2-11(14)6-10(13)7-15/h2-3,6,12H,4-5,8H2,1H3,(H,16,18)
InChIKeyXYHHOGWHZAZBOB-UHFFFAOYSA-N
XLogP1.93
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(3S)-1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]carbamate
CID 133380847
5-chloro-2-(3-hydroxypyrrolidin-1-yl)benzonitrile
CID 62918333
N-[1-[4-chloro-2-(methylaminomethyl)phenyl]piperidin-4-yl]acetamide
CID 114853385
5-chloro-2-[(3S,4R)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183701
5-chloro-2-[(3S,4S)-3-hydroxy-4-methylpiperidin-1-yl]benzonitrile
CID 125183702
2-(3-aminopyrrolidin-1-yl)-5-chlorobenzonitrile
CID 62494377
N-[1-(2-amino-5-chloro-4-fluorophenyl)pyrrolidin-3-yl]acetamide
CID 114089074
4-(3-acetamidopyrrolidin-1-yl)-3-bromobenzoic acid
CID 114062309
2-(3-acetamidopyrrolidin-1-yl)-5-aminobenzoic acid
CID 113402594
5-bromo-2-[3-(methylamino)pyrrolidin-1-yl]benzonitrile
CID 112694720
5-chloro-2-[3-(diethylamino)pyrrolidin-1-yl]benzonitrile
CID 63510514
1-(4-chloro-2-cyanophenyl)-N-propylpiperidine-3-carboxamide
CID 133286024

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide (CID 113402290) is N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(c2ccc(Cl)cc2C#N)C1.
What is the InChIKey of N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is XYHHOGWHZAZBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c1-9(18)16-12-4-5-17(8-12)13-3-2-11(14)6-10(13)7-15/h2-3,6,12H,4-5,8H2,1H3,(H,16,18).
What are the key properties of N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide?
N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 263.73 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chloro-2-cyanophenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 113402290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).