3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile

C12H14N2O2 — CID 131317788

IUPAC3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESCOc1ccc(C#N)c([C@@H]2CCCN2)c1O
InChIInChI=1S/C12H14N2O2/c1-16-10-5-4-8(7-13)11(12(10)15)9-3-2-6-14-9/h4-5,9,14-15H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyNTWPVIDSKQAIIM-VIFPVBQESA-N
MW218.26 g/mol
LogP1.70
Rot. Bonds2

About 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile

3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile (PubChem CID 131317788) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile
PubChem CID131317788
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Name3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile
SMILESCOc1ccc(C#N)c([C@@H]2CCCN2)c1O
InChIInChI=1S/C12H14N2O2/c1-16-10-5-4-8(7-13)11(12(10)15)9-3-2-6-14-9/h4-5,9,14-15H,2-3,6H2,1H3/t9-/m0/s1
InChIKeyNTWPVIDSKQAIIM-VIFPVBQESA-N
XLogP1.70
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-methoxy-2-[(2R)-pyrrolidin-2-yl]benzonitrile
CID 131318832
6-chloro-3-methoxy-2-[(2R)-piperidin-2-yl]phenol
CID 131252293
2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 77131807
2-[(2S)-azetidin-2-yl]-3-bromo-6-methoxyphenol
CID 130859989
2-(5-methoxy-2,3-dihydro-1H-inden-4-yl)pyrrolidine
CID 77131665
(2R)-2-(2,3-difluoro-6-methoxyphenyl)pyrrolidine
CID 165345527
4-methoxy-3-pyrrolidin-2-ylphenol
CID 55297215
2,6-dimethoxy-4-[(2S)-pyrrolidin-2-yl]phenol;hydrochloride
CID 171196234
(2S)-2-(2,6-difluoro-3-methoxyphenyl)pyrrolidine;hydrochloride
CID 171196574
3,4-difluoro-6-methoxy-2-piperidin-2-ylphenol
CID 117359415
5-bromo-2,3-dimethoxy-6-pyrrolidin-2-ylphenol
CID 117486236
2-(2,6-dimethoxy-4-methylphenyl)pyrrolidine
CID 130144394

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile?
The IUPAC name of 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile (CID 131317788) is 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile.
What is the SMILES notation for 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile?
The canonical SMILES for 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile is COc1ccc(C#N)c([C@@H]2CCCN2)c1O.
What is the InChIKey of 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile?
The InChIKey is NTWPVIDSKQAIIM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N2O2/c1-16-10-5-4-8(7-13)11(12(10)15)9-3-2-6-14-9/h4-5,9,14-15H,2-3,6H2,1H3/t9-/m0/s1.
What are the key properties of 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile?
3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile has a molecular weight of 218.26 g/mol, XLogP of 1.70, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-methoxy-2-[(2S)-pyrrolidin-2-yl]benzonitrile is sourced from PubChem (CID 131317788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).