2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile

C13H15ClN2O — CID 60677826

IUPAC2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCCC(CO)C1
InChIInChI=1S/C13H15ClN2O/c14-12-4-1-5-13(11(12)7-15)16-6-2-3-10(8-16)9-17/h1,4-5,10,17H,2-3,6,8-9H2
InChIKeyWNRSLKPRMVRLNE-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.42
Rot. Bonds2

About 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile

2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile (PubChem CID 60677826) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
PubChem CID60677826
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
SMILESN#Cc1c(Cl)cccc1N1CCCC(CO)C1
InChIInChI=1S/C13H15ClN2O/c14-12-4-1-5-13(11(12)7-15)16-6-2-3-10(8-16)9-17/h1,4-5,10,17H,2-3,6,8-9H2
InChIKeyWNRSLKPRMVRLNE-UHFFFAOYSA-N
XLogP2.42
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile (CID 60677826) is 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile is N#Cc1c(Cl)cccc1N1CCCC(CO)C1.
What is the InChIKey of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
The InChIKey is WNRSLKPRMVRLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c14-12-4-1-5-13(11(12)7-15)16-6-2-3-10(8-16)9-17/h1,4-5,10,17H,2-3,6,8-9H2.
What are the key properties of 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile?
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 60677826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).