2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile

C15H13NO3 — CID 54380272

IUPAC2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
SMILESCOc1cccc(Oc2cccc(C(O)C#N)c2)c1
InChIInChI=1S/C15H13NO3/c1-18-12-5-3-7-14(9-12)19-13-6-2-4-11(8-13)15(17)10-16/h2-9,15,17H,1H3
InChIKeyUZKBLKPVKCWXBJ-UHFFFAOYSA-N
MW255.27 g/mol
LogP3.04
Rot. Bonds4

About 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile

2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile (PubChem CID 54380272) has the molecular formula C15H13NO3 and a molecular weight of 255.27 g/mol. Its IUPAC name is 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile.

Molecular Properties

Compound Name2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
PubChem CID54380272
Molecular FormulaC15H13NO3
Molecular Weight255.27 g/mol
Exact Mass255.09
IUPAC Name2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile
SMILESCOc1cccc(Oc2cccc(C(O)C#N)c2)c1
InChIInChI=1S/C15H13NO3/c1-18-12-5-3-7-14(9-12)19-13-6-2-4-11(8-13)15(17)10-16/h2-9,15,17H,1H3
InChIKeyUZKBLKPVKCWXBJ-UHFFFAOYSA-N
XLogP3.04
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(3,5-dimethoxyphenyl)-2-hydroxyacetonitrile
CID 94842584
2-[3-(4-methoxyphenoxy)phenyl]propanenitrile
CID 165348028
2-amino-2-(3-methoxyphenyl)acetonitrile
CID 13352448
2-(3-butoxyphenyl)-2-hydroxyacetonitrile
CID 162514765
1-[4-(3-methoxyphenoxy)phenyl]ethanol
CID 43506404
(1R)-1-(3-methoxyphenyl)ethanol
CID 10219539
(2S)-2-(3-methoxyphenyl)-3-oxobutanenitrile
CID 6928256
1-(3-methoxyphenyl)-3-trimethylsilylprop-2-yn-1-ol
CID 15531429
1-methoxy-3-[4-[4-(3-methoxyphenoxy)phenoxy]phenoxy]benzene
CID 139804491
2-[amino-(3-methoxyphenyl)methyl]-3-methylbutanenitrile
CID 116946402
(2S)-2-hydroxy-2-(3-methylphenyl)acetonitrile
CID 12717592
(2S)-2-hydroxy-2-(3-propan-2-ylphenyl)acetonitrile
CID 98086839

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile?
The IUPAC name of 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile (CID 54380272) is 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile.
What is the SMILES notation for 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile?
The canonical SMILES for 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile is COc1cccc(Oc2cccc(C(O)C#N)c2)c1.
What is the InChIKey of 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile?
The InChIKey is UZKBLKPVKCWXBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO3/c1-18-12-5-3-7-14(9-12)19-13-6-2-4-11(8-13)15(17)10-16/h2-9,15,17H,1H3.
What are the key properties of 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile?
2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile has a molecular weight of 255.27 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-2-[3-(3-methoxyphenoxy)phenyl]acetonitrile is sourced from PubChem (CID 54380272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).