(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile

C13H9ClN2 — CID 124638927

IUPAC(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1cnccc1Cl
InChIInChI=1S/C13H9ClN2/c14-13-6-7-16-9-12(13)11(8-15)10-4-2-1-3-5-10/h1-7,9,11H/t11-/m0/s1
InChIKeyLPYFFYBBYOVWJB-NSHDSACASA-N
MW228.68 g/mol
LogP3.39
Rot. Bonds2

About (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile

(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile (PubChem CID 124638927) has the molecular formula C13H9ClN2 and a molecular weight of 228.68 g/mol. Its IUPAC name is (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile.

Molecular Properties

Compound Name(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile
PubChem CID124638927
Molecular FormulaC13H9ClN2
Molecular Weight228.68 g/mol
Exact Mass228.05
IUPAC Name(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile
SMILESN#C[C@@H](c1ccccc1)c1cnccc1Cl
InChIInChI=1S/C13H9ClN2/c14-13-6-7-16-9-12(13)11(8-15)10-4-2-1-3-5-10/h1-7,9,11H/t11-/m0/s1
InChIKeyLPYFFYBBYOVWJB-NSHDSACASA-N
XLogP3.39
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile?
The IUPAC name of (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile (CID 124638927) is (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile.
What is the SMILES notation for (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile?
The canonical SMILES for (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile is N#C[C@@H](c1ccccc1)c1cnccc1Cl.
What is the InChIKey of (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile?
The InChIKey is LPYFFYBBYOVWJB-NSHDSACASA-N. The full InChI is InChI=1S/C13H9ClN2/c14-13-6-7-16-9-12(13)11(8-15)10-4-2-1-3-5-10/h1-7,9,11H/t11-/m0/s1.
What are the key properties of (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile?
(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile has a molecular weight of 228.68 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile is sourced from PubChem (CID 124638927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).