3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile

C13H15ClN2O — CID 114678499

IUPAC3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2Cl)CCC1O
InChIInChI=1S/C13H15ClN2O/c1-9-8-16(5-4-13(9)17)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13,17H,4-5,8H2,1H3
InChIKeyFGDOHEGXQSZNDT-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.42
Rot. Bonds1

About 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile

3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile (PubChem CID 114678499) has the molecular formula C13H15ClN2O and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
PubChem CID114678499
Molecular FormulaC13H15ClN2O
Molecular Weight250.73 g/mol
Exact Mass250.09
IUPAC Name3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile
SMILESCC1CN(c2ccc(C#N)cc2Cl)CCC1O
InChIInChI=1S/C13H15ClN2O/c1-9-8-16(5-4-13(9)17)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13,17H,4-5,8H2,1H3
InChIKeyFGDOHEGXQSZNDT-UHFFFAOYSA-N
XLogP2.42
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
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 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
The IUPAC name of 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile (CID 114678499) is 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile.
What is the SMILES notation for 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
The canonical SMILES for 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile is CC1CN(c2ccc(C#N)cc2Cl)CCC1O.
What is the InChIKey of 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
The InChIKey is FGDOHEGXQSZNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O/c1-9-8-16(5-4-13(9)17)12-3-2-10(7-15)6-11(12)14/h2-3,6,9,13,17H,4-5,8H2,1H3.
What are the key properties of 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile?
3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile has a molecular weight of 250.73 g/mol, XLogP of 2.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(4-hydroxy-3-methylpiperidin-1-yl)benzonitrile is sourced from PubChem (CID 114678499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).