1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide

C12H12ClN3O — CID 63087200

IUPAC1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(N2CCCC2C(N)=O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O/c13-9-6-8(7-14)3-4-10(9)16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5H2,(H2,15,17)
InChIKeyIFFGZRKHKPWTOL-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.67
Rot. Bonds2

About 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide

1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide (PubChem CID 63087200) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
PubChem CID63087200
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide
SMILESN#Cc1ccc(N2CCCC2C(N)=O)c(Cl)c1
InChIInChI=1S/C12H12ClN3O/c13-9-6-8(7-14)3-4-10(9)16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5H2,(H2,15,17)
InChIKeyIFFGZRKHKPWTOL-UHFFFAOYSA-N
XLogP1.67
TPSA70.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide (CID 63087200) is 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide is N#Cc1ccc(N2CCCC2C(N)=O)c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide?
The InChIKey is IFFGZRKHKPWTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c13-9-6-8(7-14)3-4-10(9)16-5-1-2-11(16)12(15)17/h3-4,6,11H,1-2,5H2,(H2,15,17).
What are the key properties of 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide?
1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide has a molecular weight of 249.70 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-cyanophenyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 63087200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).