2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile

C11H12ClNO2 — CID 155141077

IUPAC2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile
SMILESCCOC(O)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10-11,14H,2H2,1H3
InChIKeyIVPWZDVDLWFSJI-UHFFFAOYSA-N
MW225.67 g/mol
LogP2.30
Rot. Bonds4

About 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile

2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile (PubChem CID 155141077) has the molecular formula C11H12ClNO2 and a molecular weight of 225.67 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile.

Molecular Properties

Compound Name2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile
PubChem CID155141077
Molecular FormulaC11H12ClNO2
Molecular Weight225.67 g/mol
Exact Mass225.06
IUPAC Name2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile
SMILESCCOC(O)C(C#N)c1cccc(Cl)c1
InChIInChI=1S/C11H12ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10-11,14H,2H2,1H3
InChIKeyIVPWZDVDLWFSJI-UHFFFAOYSA-N
XLogP2.30
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-3-methylhexanenitrile
CID 107886154
(2R)-2-(3-chlorophenyl)butanenitrile
CID 175457455
ethyl (2S)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86312949
ethyl (2R)-2-(3-chlorophenyl)-2-cyanoacetate
CID 86309605
1-(3-chlorophenyl)-1-ethoxypropan-2-one
CID 83225095
2-(3-chlorophenyl)pent-4-enenitrile
CID 14326072
3-(3-chlorophenyl)-3-hydroxypropanenitrile
CID 13004554
diethyl 2-[(1R,2R)-1-(3-chlorophenyl)-2-cyano-2-(4-nitrophenyl)ethyl]propanedioate
CID 102136983
3-(3-chlorophenyl)pentanenitrile
CID 83685399
(2S)-2-(3-chlorophenyl)-3-oxobutanenitrile
CID 41137898
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
ethyl (3S)-3-amino-3-(3-chlorophenyl)propanoate
CID 7047015

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile?
The IUPAC name of 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile (CID 155141077) is 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile.
What is the SMILES notation for 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile?
The canonical SMILES for 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile is CCOC(O)C(C#N)c1cccc(Cl)c1.
What is the InChIKey of 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile?
The InChIKey is IVPWZDVDLWFSJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClNO2/c1-2-15-11(14)10(7-13)8-4-3-5-9(12)6-8/h3-6,10-11,14H,2H2,1H3.
What are the key properties of 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile?
2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile has a molecular weight of 225.67 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-3-ethoxy-3-hydroxypropanenitrile is sourced from PubChem (CID 155141077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).