4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile

C13H9ClN2O — CID 125469182

IUPAC4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc([C@H](O)c2cnccc2Cl)cc1
InChIInChI=1S/C13H9ClN2O/c14-12-5-6-16-8-11(12)13(17)10-3-1-9(7-15)2-4-10/h1-6,8,13,17H/t13-/m0/s1
InChIKeyRBBRNHHXNZRABI-ZDUSSCGKSA-N
MW244.68 g/mol
LogP2.69
Rot. Bonds2

About 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile

4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile (PubChem CID 125469182) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile
PubChem CID125469182
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile
SMILESN#Cc1ccc([C@H](O)c2cnccc2Cl)cc1
InChIInChI=1S/C13H9ClN2O/c14-12-5-6-16-8-11(12)13(17)10-3-1-9(7-15)2-4-10/h1-6,8,13,17H/t13-/m0/s1
InChIKeyRBBRNHHXNZRABI-ZDUSSCGKSA-N
XLogP2.69
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4-chloro-3-pyridinyl)-(4-phenylmethoxyphenyl)methanol
CID 139474166
4-[(4-chloro-1-propan-2-ylpyrazol-5-yl)-hydroxymethyl]benzonitrile
CID 114637563
4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
(2S)-2-(4-chloro-3-pyridinyl)-2-phenylacetonitrile
CID 124638927
4-[hydroxy(1,3-thiazol-5-yl)methyl]benzonitrile
CID 18949024
6-(4-chloro-3-pyridinyl)pyridine-3-carbonitrile
CID 118902227
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
4-[(3,4-dichlorophenyl)-hydroxymethyl]-3-methoxybenzonitrile
CID 58046334
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-bromo-3-[(4-chlorophenyl)-hydroxymethyl]benzonitrile
CID 142416614
3-amino-3-(4-chloro-3-pyridinyl)propanenitrile
CID 55291758
4-[pyridin-3-yl(pyridin-4-yl)methyl]benzonitrile
CID 14231171

Frequently Asked Questions

What is the IUPAC name of 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile?
The IUPAC name of 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile (CID 125469182) is 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile.
What is the SMILES notation for 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile?
The canonical SMILES for 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile is N#Cc1ccc([C@H](O)c2cnccc2Cl)cc1.
What is the InChIKey of 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile?
The InChIKey is RBBRNHHXNZRABI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-12-5-6-16-8-11(12)13(17)10-3-1-9(7-15)2-4-10/h1-6,8,13,17H/t13-/m0/s1.
What are the key properties of 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile?
4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile has a molecular weight of 244.68 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(S)-(4-chloro-3-pyridinyl)-hydroxymethyl]benzonitrile is sourced from PubChem (CID 125469182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).