3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile

C12H14ClNO — CID 79130917

IUPAC3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
SMILESCCC(C#N)C(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-3-9(8-14)12(2,15)10-4-6-11(13)7-5-10/h4-7,9,15H,3H2,1-2H3
InChIKeyBGLCZKDSWOCONK-UHFFFAOYSA-N
MW223.70 g/mol
LogP3.10
Rot. Bonds3

About 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile

3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile (PubChem CID 79130917) has the molecular formula C12H14ClNO and a molecular weight of 223.70 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
PubChem CID79130917
Molecular FormulaC12H14ClNO
Molecular Weight223.70 g/mol
Exact Mass223.08
IUPAC Name3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile
SMILESCCC(C#N)C(C)(O)c1ccc(Cl)cc1
InChIInChI=1S/C12H14ClNO/c1-3-9(8-14)12(2,15)10-4-6-11(13)7-5-10/h4-7,9,15H,3H2,1-2H3
InChIKeyBGLCZKDSWOCONK-UHFFFAOYSA-N
XLogP3.10
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-ethyl-3-hydroxy-3-phenylbutanenitrile
CID 79129309
3-(4-chlorophenyl)-3,3-difluoro-2-hydroxypropanenitrile
CID 23237848
2-(4-chlorophenyl)pentan-2-ol
CID 23555553
2-(4-chlorophenyl)-1,1-dimethoxypropan-2-ol
CID 66039095
(1S)-1-(4-chlorophenyl)-1-fluoroethanol
CID 175477652
2-[[(2R)-butan-2-yl]amino]-1,1-bis(4-chlorophenyl)ethanol
CID 1487207
4-[4-(4-chlorophenyl)phenyl]-4-hydroxypentanenitrile
CID 21396505
bis(1-tert-butyl-4-chlorobenzene);hydrate
CID 91871679
2-(4-chlorophenyl)-2,2-difluoroacetonitrile
CID 23568092
2-(4-chlorophenyl)-2,2-dihydroxyacetonitrile
CID 143794107
3-(4-chlorophenyl)-3-hydroxy-2-methylbutanoic acid
CID 62396227
3-(4-bromophenyl)-3-hydroxy-2-methylbutanenitrile
CID 79131056

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile?
The IUPAC name of 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile (CID 79130917) is 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile.
What is the SMILES notation for 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile?
The canonical SMILES for 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile is CCC(C#N)C(C)(O)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile?
The InChIKey is BGLCZKDSWOCONK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO/c1-3-9(8-14)12(2,15)10-4-6-11(13)7-5-10/h4-7,9,15H,3H2,1-2H3.
What are the key properties of 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile?
3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile has a molecular weight of 223.70 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-ethyl-3-hydroxybutanenitrile is sourced from PubChem (CID 79130917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).