2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile

C11H12N2O2 — CID 131498186

IUPAC2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2COCCN2)c1O
InChIInChI=1S/C11H12N2O2/c12-6-8-2-1-3-9(11(8)14)10-7-15-5-4-13-10/h1-3,10,13-14H,4-5,7H2/t10-/m1/s1
InChIKeySLEJPJKCFPNFPK-SNVBAGLBSA-N
MW204.23 g/mol
LogP0.92
Rot. Bonds1

About 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile

2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile (PubChem CID 131498186) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile.

Molecular Properties

Compound Name2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile
PubChem CID131498186
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile
SMILESN#Cc1cccc([C@H]2COCCN2)c1O
InChIInChI=1S/C11H12N2O2/c12-6-8-2-1-3-9(11(8)14)10-7-15-5-4-13-10/h1-3,10,13-14H,4-5,7H2/t10-/m1/s1
InChIKeySLEJPJKCFPNFPK-SNVBAGLBSA-N
XLogP0.92
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 50.92
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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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile?
The IUPAC name of 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile (CID 131498186) is 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile.
What is the SMILES notation for 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile?
The canonical SMILES for 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile is N#Cc1cccc([C@H]2COCCN2)c1O.
What is the InChIKey of 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile?
The InChIKey is SLEJPJKCFPNFPK-SNVBAGLBSA-N. The full InChI is InChI=1S/C11H12N2O2/c12-6-8-2-1-3-9(11(8)14)10-7-15-5-4-13-10/h1-3,10,13-14H,4-5,7H2/t10-/m1/s1.
What are the key properties of 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile?
2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile has a molecular weight of 204.23 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-[(3S)-morpholin-3-yl]benzonitrile is sourced from PubChem (CID 131498186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).