4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile

C13H15ClN2 — CID 63093407

IUPAC4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1CCCN1c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2/c1-2-12-4-3-7-16(12)13-8-11(14)6-5-10(13)9-15/h5-6,8,12H,2-4,7H2,1H3
InChIKeyKSTPKJBNDXVBBJ-UHFFFAOYSA-N
MW234.73 g/mol
LogP3.59
Rot. Bonds2

About 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile

4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile (PubChem CID 63093407) has the molecular formula C13H15ClN2 and a molecular weight of 234.73 g/mol. Its IUPAC name is 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile
PubChem CID63093407
Molecular FormulaC13H15ClN2
Molecular Weight234.73 g/mol
Exact Mass234.09
IUPAC Name4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile
SMILESCCC1CCCN1c1cc(Cl)ccc1C#N
InChIInChI=1S/C13H15ClN2/c1-2-12-4-3-7-16(12)13-8-11(14)6-5-10(13)9-15/h5-6,8,12H,2-4,7H2,1H3
InChIKeyKSTPKJBNDXVBBJ-UHFFFAOYSA-N
XLogP3.59
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile (CID 63093407) is 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile is CCC1CCCN1c1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile?
The InChIKey is KSTPKJBNDXVBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2/c1-2-12-4-3-7-16(12)13-8-11(14)6-5-10(13)9-15/h5-6,8,12H,2-4,7H2,1H3.
What are the key properties of 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile?
4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile has a molecular weight of 234.73 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-ethylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 63093407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).