6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile

C16H21ClN2O — CID 89425848

IUPAC6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile
SMILESCCOc1c(C(C)C)cc(Cl)c(C#N)c1N1CCCC1
InChIInChI=1S/C16H21ClN2O/c1-4-20-16-12(11(2)3)9-14(17)13(10-18)15(16)19-7-5-6-8-19/h9,11H,4-8H2,1-3H3
InChIKeyBKKJVWNJCSSCEY-UHFFFAOYSA-N
MW292.81 g/mol
LogP4.33
Rot. Bonds4

About 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile

6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 89425848) has the molecular formula C16H21ClN2O and a molecular weight of 292.81 g/mol. Its IUPAC name is 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile
PubChem CID89425848
Molecular FormulaC16H21ClN2O
Molecular Weight292.81 g/mol
Exact Mass292.13
IUPAC Name6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile
SMILESCCOc1c(C(C)C)cc(Cl)c(C#N)c1N1CCCC1
InChIInChI=1S/C16H21ClN2O/c1-4-20-16-12(11(2)3)9-14(17)13(10-18)15(16)19-7-5-6-8-19/h9,11H,4-8H2,1-3H3
InChIKeyBKKJVWNJCSSCEY-UHFFFAOYSA-N
XLogP4.33
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile (CID 89425848) is 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile is CCOc1c(C(C)C)cc(Cl)c(C#N)c1N1CCCC1.
What is the InChIKey of 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is BKKJVWNJCSSCEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O/c1-4-20-16-12(11(2)3)9-14(17)13(10-18)15(16)19-7-5-6-8-19/h9,11H,4-8H2,1-3H3.
What are the key properties of 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile?
6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 292.81 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-ethoxy-4-propan-2-yl-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 89425848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).