2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

C12H13ClN2O — CID 103356079

IUPAC2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C12H13ClN2O/c1-12(16)5-6-15(8-12)11-4-2-3-10(13)9(11)7-14/h2-4,16H,5-6,8H2,1H3
InChIKeyLRWZVPWCUIGYJV-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.17
Rot. Bonds1

About 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 103356079) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID103356079
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2cccc(Cl)c2C#N)C1
InChIInChI=1S/C12H13ClN2O/c1-12(16)5-6-15(8-12)11-4-2-3-10(13)9(11)7-14/h2-4,16H,5-6,8H2,1H3
InChIKeyLRWZVPWCUIGYJV-UHFFFAOYSA-N
XLogP2.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454982
2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103355170
2-chloro-6-(2,7-diazaspiro[4.4]nonan-2-yl)benzonitrile
CID 112740359
4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103868188
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
CID 81103035
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
2-chloro-6-(3,3-dimethylpyrrolidin-1-yl)aniline
CID 104834721
1-(2-cyano-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 79512608
2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
CID 62496053
2-chloro-6-(2,2-dimethylpiperazin-1-yl)benzonitrile
CID 65462011

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (CID 103356079) is 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is CC1(O)CCN(c2cccc(Cl)c2C#N)C1.
What is the InChIKey of 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is LRWZVPWCUIGYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-12(16)5-6-15(8-12)11-4-2-3-10(13)9(11)7-14/h2-4,16H,5-6,8H2,1H3.
What are the key properties of 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile has a molecular weight of 236.70 g/mol, XLogP of 2.17, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 103356079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).