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

C12H13ClN2O — CID 103868188

IUPAC4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C12H13ClN2O/c1-12(16)4-5-15(8-12)11-6-10(13)3-2-9(11)7-14/h2-3,6,16H,4-5,8H2,1H3
InChIKeyNUHJTMXTMCAMQS-UHFFFAOYSA-N
MW236.70 g/mol
LogP2.17
Rot. Bonds1

About 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile

4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (PubChem CID 103868188) has the molecular formula C12H13ClN2O and a molecular weight of 236.70 g/mol. Its IUPAC name is 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.

Molecular Properties

Compound Name4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
PubChem CID103868188
Molecular FormulaC12H13ClN2O
Molecular Weight236.70 g/mol
Exact Mass236.07
IUPAC Name4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
SMILESCC1(O)CCN(c2cc(Cl)ccc2C#N)C1
InChIInChI=1S/C12H13ClN2O/c1-12(16)4-5-15(8-12)11-6-10(13)3-2-9(11)7-14/h2-3,6,16H,4-5,8H2,1H3
InChIKeyNUHJTMXTMCAMQS-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

1-(5-chloro-2-cyanophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150510
6-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)quinoline-4-carbonitrile
CID 133410643
4-chloro-2-(2,2-dimethylthiomorpholin-4-yl)benzonitrile
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3-amino-1-(5-chloro-2-cyanophenyl)pyrrolidine-3-carboxylic acid
CID 107325093
1-(5-chloro-2-cyanophenyl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63147056
5-(aminomethyl)-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 114063819
2-amino-3-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103355170
2-chloro-6-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile
CID 103356079
5-chloro-2-(4,4-dimethylpiperidin-1-yl)benzonitrile
CID 62930587
2-(4-hydroxy-4-methylpiperidin-1-yl)benzonitrile
CID 81115628
4-(3-hydroxy-3-methylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 103868182
4-bromo-2-(3-hydroxy-3-methylazetidin-1-yl)benzonitrile
CID 114906912

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The IUPAC name of 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile (CID 103868188) is 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile.
What is the SMILES notation for 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The canonical SMILES for 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is CC1(O)CCN(c2cc(Cl)ccc2C#N)C1.
What is the InChIKey of 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
The InChIKey is NUHJTMXTMCAMQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O/c1-12(16)4-5-15(8-12)11-6-10(13)3-2-9(11)7-14/h2-3,6,16H,4-5,8H2,1H3.
What are the key properties of 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile?
4-chloro-2-(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 4-chloro-2-(3-hydroxy-3-methylpyrrolidin-1-yl)benzonitrile is sourced from PubChem (CID 103868188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).