2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile

C16H20ClN3O — CID 71996072

IUPAC2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCOCC3)C2)cc1Cl
InChIInChI=1S/C16H20ClN3O/c17-16-9-15(2-1-14(16)10-18)20-4-3-13(12-20)11-19-5-7-21-8-6-19/h1-2,9,13H,3-8,11-12H2
InChIKeyIRKPIOWEJRMTLS-UHFFFAOYSA-N
MW305.81 g/mol
LogP2.37
Rot. Bonds3

About 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile

2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile (PubChem CID 71996072) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
PubChem CID71996072
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC Name2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile
SMILESN#Cc1ccc(N2CCC(CN3CCOCC3)C2)cc1Cl
InChIInChI=1S/C16H20ClN3O/c17-16-9-15(2-1-14(16)10-18)20-4-3-13(12-20)11-19-5-7-21-8-6-19/h1-2,9,13H,3-8,11-12H2
InChIKeyIRKPIOWEJRMTLS-UHFFFAOYSA-N
XLogP2.37
TPSA39.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile (CID 71996072) is 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile is N#Cc1ccc(N2CCC(CN3CCOCC3)C2)cc1Cl.
What is the InChIKey of 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile?
The InChIKey is IRKPIOWEJRMTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c17-16-9-15(2-1-14(16)10-18)20-4-3-13(12-20)11-19-5-7-21-8-6-19/h1-2,9,13H,3-8,11-12H2.
What are the key properties of 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile?
2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile has a molecular weight of 305.81 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 71996072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).