2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile

C13H15ClN2O — CID 113483525

IUPAC2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile
SMILESCC(C#N)(Nc1ccccc1Cl)C1CCOC1
InChIInChI=1S/C13H15ClN2O/c1-13(9-15,10-6-7-17-8-10)16-12-5-3-2-4-11(12)14/h2-5,10,16H,6-8H2,1H3
InChIKeyKYFOCZXRJXSOKR-UHFFFAOYSA-N
MW250.73 g/mol
LogP3.07
Rot. Bonds3

About 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile

2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile (PubChem CID 113483525) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile.

Molecular Properties

Compound Name2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile
PubChem CID113483525
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile
SMILESCC(C#N)(Nc1ccccc1Cl)C1CCOC1
InChIInChI=1S/C13H15ClN2O/c1-13(9-15,10-6-7-17-8-10)16-12-5-3-2-4-11(12)14/h2-5,10,16H,6-8H2,1H3
InChIKeyKYFOCZXRJXSOKR-UHFFFAOYSA-N
XLogP3.07
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile?
The IUPAC name of 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile (CID 113483525) is 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile.
What is the SMILES notation for 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile?
The canonical SMILES for 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile is CC(C#N)(Nc1ccccc1Cl)C1CCOC1.
What is the InChIKey of 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile?
The InChIKey is KYFOCZXRJXSOKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-13(9-15,10-6-7-17-8-10)16-12-5-3-2-4-11(12)14/h2-5,10,16H,6-8H2,1H3.
What are the key properties of 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile?
2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile has a molecular weight of 250.73 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloroanilino)-2-(oxolan-3-yl)propanenitrile is sourced from PubChem (CID 113483525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).