2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile

C13H16N2O — CID 70960747

IUPAC2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile
SMILESCOc1cc(N2CCC[C@@H]2C)ccc1C#N
InChIInChI=1S/C13H16N2O/c1-10-4-3-7-15(10)12-6-5-11(9-14)13(8-12)16-2/h5-6,8,10H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyTXRFYZYHQGXQRX-JTQLQIEISA-N
MW216.28 g/mol
LogP2.56
Rot. Bonds2

About 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile

2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile (PubChem CID 70960747) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile
PubChem CID70960747
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile
SMILESCOc1cc(N2CCC[C@@H]2C)ccc1C#N
InChIInChI=1S/C13H16N2O/c1-10-4-3-7-15(10)12-6-5-11(9-14)13(8-12)16-2/h5-6,8,10H,3-4,7H2,1-2H3/t10-/m0/s1
InChIKeyTXRFYZYHQGXQRX-JTQLQIEISA-N
XLogP2.56
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-fluoro-4-(2-methylpyrrolidin-1-yl)benzonitrile
CID 115367210
4-[(2R)-2-methylpiperidin-1-yl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzonitrile
CID 170138548
6-[(2S)-2-methylpyrrolidin-1-yl]isoquinoline-1-carbonitrile
CID 144639146
5-fluoro-2-(2-methylpyrrolidin-1-yl)benzonitrile
CID 63668185
2-[4-(2-methylpyrrolidin-1-yl)phenoxy]acetonitrile
CID 79686326
4-(2,4-dimethylpiperidin-1-yl)-2-fluorobenzonitrile
CID 113295669
1-(4-chlorophenyl)-2-methylpyrrolidine
CID 67847913
4-bromo-2-methoxybenzaldehyde;2-methoxy-4-(2-methylpyrrolidin-1-yl)benzaldehyde;2-methylpyrrolidine
CID 158749297
2-methoxy-4-[[3-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 106792751
4-(2-methylpyrrolidin-1-yl)-1-benzofuran-7-carbonitrile
CID 68711369
4,5-dimethoxy-2-(2-methylpyrrolidin-1-yl)aniline
CID 83001444
1-(3,4-dimethoxyphenyl)-2-methylpiperidin-4-amine
CID 54975867

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile?
The IUPAC name of 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile (CID 70960747) is 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile.
What is the SMILES notation for 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile?
The canonical SMILES for 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile is COc1cc(N2CCC[C@@H]2C)ccc1C#N.
What is the InChIKey of 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile?
The InChIKey is TXRFYZYHQGXQRX-JTQLQIEISA-N. The full InChI is InChI=1S/C13H16N2O/c1-10-4-3-7-15(10)12-6-5-11(9-14)13(8-12)16-2/h5-6,8,10H,3-4,7H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile?
2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile has a molecular weight of 216.28 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[(2S)-2-methylpyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 70960747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).