4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile

C12H14N2O — CID 168515310

IUPAC4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile
SMILESCc1c(O)ccc(C#N)c1N1CCCC1
InChIInChI=1S/C12H14N2O/c1-9-11(15)5-4-10(8-13)12(9)14-6-2-3-7-14/h4-5,15H,2-3,6-7H2,1H3
InChIKeyYHQXRQHEDFWFGA-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.17
Rot. Bonds1

About 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile

4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 168515310) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile
PubChem CID168515310
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile
SMILESCc1c(O)ccc(C#N)c1N1CCCC1
InChIInChI=1S/C12H14N2O/c1-9-11(15)5-4-10(8-13)12(9)14-6-2-3-7-14/h4-5,15H,2-3,6-7H2,1H3
InChIKeyYHQXRQHEDFWFGA-UHFFFAOYSA-N
XLogP2.17
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-pyrrolidin-1-ylbenzonitrile
CID 90003255
2-(1,3-dioxoisoindol-2-yl)-4-hydroxy-3-methylbenzonitrile
CID 168519413
2-bromo-4-hydroxy-3-methylbenzonitrile
CID 131627125
3-bromo-2-piperidin-1-ylbenzonitrile
CID 171316325
4-chloro-3-ethoxy-2-pyrrolidin-1-ylbenzonitrile
CID 141364806
2,5-dimethyl-3-pyrrolidin-1-ylbenzene-1,4-diol
CID 145054813
4-(azocan-1-yl)-2-methylbenzonitrile
CID 79019375
4-(azetidin-1-yl)-2-methylbenzonitrile
CID 126980528
4,5-dimethyl-2-pyrrolidin-1-ylbenzonitrile
CID 146248928
3,6-dihydroxy-2-methylbenzonitrile
CID 130033586
2-(4-hydroxypiperidin-1-yl)-3-methylbenzonitrile
CID 107106376
2-[4-(4-hydroxyphenyl)piperazin-1-yl]benzene-1,3-dicarbonitrile
CID 133498279

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile (CID 168515310) is 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile is Cc1c(O)ccc(C#N)c1N1CCCC1.
What is the InChIKey of 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is YHQXRQHEDFWFGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-9-11(15)5-4-10(8-13)12(9)14-6-2-3-7-14/h4-5,15H,2-3,6-7H2,1H3.
What are the key properties of 4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile?
4-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 202.26 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-hydroxy-3-methyl-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 168515310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).