2-chloro-6-pyrrolidin-1-ylbenzonitrile

C11H11ClN2 — CID 2804367

IUPAC2-chloro-6-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCCC1
InChIInChI=1S/C11H11ClN2/c12-10-4-3-5-11(9(10)8-13)14-6-1-2-7-14/h3-5H,1-2,6-7H2
InChIKeyNPMKXWZWYDSBOE-UHFFFAOYSA-N
MW206.68 g/mol
LogP2.81
Rot. Bonds1

About 2-chloro-6-pyrrolidin-1-ylbenzonitrile

2-chloro-6-pyrrolidin-1-ylbenzonitrile (PubChem CID 2804367) has the molecular formula C11H11ClN2 and a molecular weight of 206.68 g/mol. Its IUPAC name is 2-chloro-6-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name2-chloro-6-pyrrolidin-1-ylbenzonitrile
PubChem CID2804367
Molecular FormulaC11H11ClN2
Molecular Weight206.68 g/mol
Exact Mass206.06
IUPAC Name2-chloro-6-pyrrolidin-1-ylbenzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCCC1
InChIInChI=1S/C11H11ClN2/c12-10-4-3-5-11(9(10)8-13)14-6-1-2-7-14/h3-5H,1-2,6-7H2
InChIKeyNPMKXWZWYDSBOE-UHFFFAOYSA-N
XLogP2.81
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.68
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 2-chloro-6-pyrrolidin-1-ylbenzonitrile (CID 2804367) is 2-chloro-6-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 2-chloro-6-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 2-chloro-6-pyrrolidin-1-ylbenzonitrile is N#Cc1c(Cl)cccc1N1CCCC1.
What is the InChIKey of 2-chloro-6-pyrrolidin-1-ylbenzonitrile?
The InChIKey is NPMKXWZWYDSBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2/c12-10-4-3-5-11(9(10)8-13)14-6-1-2-7-14/h3-5H,1-2,6-7H2.
What are the key properties of 2-chloro-6-pyrrolidin-1-ylbenzonitrile?
2-chloro-6-pyrrolidin-1-ylbenzonitrile has a molecular weight of 206.68 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 2804367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).