2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile

C16H20ClN3O — CID 59516154

IUPAC2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(CC)N1C[C@@H](Nc2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C16H20ClN3O/c1-3-14(4-2)20-10-13(8-16(20)21)19-12-6-5-11(9-18)15(17)7-12/h5-7,13-14,19H,3-4,8,10H2,1-2H3/t13-/m0/s1
InChIKeyQCXOPCHATHNRRR-ZDUSSCGKSA-N
MW305.81 g/mol
LogP3.41
Rot. Bonds5

About 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile

2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile (PubChem CID 59516154) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile
PubChem CID59516154
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile
SMILESCCC(CC)N1C[C@@H](Nc2ccc(C#N)c(Cl)c2)CC1=O
InChIInChI=1S/C16H20ClN3O/c1-3-14(4-2)20-10-13(8-16(20)21)19-12-6-5-11(9-18)15(17)7-12/h5-7,13-14,19H,3-4,8,10H2,1-2H3/t13-/m0/s1
InChIKeyQCXOPCHATHNRRR-ZDUSSCGKSA-N
XLogP3.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile?
The IUPAC name of 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile (CID 59516154) is 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile.
What is the SMILES notation for 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile?
The canonical SMILES for 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile is CCC(CC)N1C[C@@H](Nc2ccc(C#N)c(Cl)c2)CC1=O.
What is the InChIKey of 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile?
The InChIKey is QCXOPCHATHNRRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-3-14(4-2)20-10-13(8-16(20)21)19-12-6-5-11(9-18)15(17)7-12/h5-7,13-14,19H,3-4,8,10H2,1-2H3/t13-/m0/s1.
What are the key properties of 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile?
2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile has a molecular weight of 305.81 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[[(3S)-5-oxo-1-pentan-3-ylpyrrolidin-3-yl]amino]benzonitrile is sourced from PubChem (CID 59516154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).