4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile

C12H12ClNO2 — CID 121248303

IUPAC4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
SMILESC=C(Cl)[C@](C)(O)COc1ccc(C#N)cc1
InChIInChI=1S/C12H12ClNO2/c1-9(13)12(2,15)8-16-11-5-3-10(7-14)4-6-11/h3-6,15H,1,8H2,2H3/t12-/m1/s1
InChIKeyBYVRRKJGLMKLBP-GFCCVEGCSA-N
MW237.69 g/mol
LogP2.44
Rot. Bonds4

About 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile

4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile (PubChem CID 121248303) has the molecular formula C12H12ClNO2 and a molecular weight of 237.69 g/mol. Its IUPAC name is 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile.

Molecular Properties

Compound Name4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
PubChem CID121248303
Molecular FormulaC12H12ClNO2
Molecular Weight237.69 g/mol
Exact Mass237.06
IUPAC Name4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile
SMILESC=C(Cl)[C@](C)(O)COc1ccc(C#N)cc1
InChIInChI=1S/C12H12ClNO2/c1-9(13)12(2,15)8-16-11-5-3-10(7-14)4-6-11/h3-6,15H,1,8H2,2H3/t12-/m1/s1
InChIKeyBYVRRKJGLMKLBP-GFCCVEGCSA-N
XLogP2.44
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.69
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-N-(4-cyanophenyl)-3-(4-fluorophenoxy)-2-hydroxy-2-methylpropanamide
CID 142885777
7-chloro-4-[(3S)-4-(4-cyanophenoxy)-3-hydroxy-3-methyl-2-oxobutyl]-6-hydroxycyclohepta-1,3,5-triene-1-carbonitrile
CID 143915865
4-(2-cyanopropan-2-yloxy)benzonitrile
CID 117052675
3-(4-hydroxyphenoxy)-2,2-dimethylpropanenitrile
CID 170626682
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
(4-cyanophenyl) 3,3-dimethyl-2-methylidenebutanoate
CID 174617791
(2S)-2-benzyl-3-(4-cyanophenoxy)-2-hydroxypropanoic acid
CID 70837094
4-(2-chloroethoxy)benzonitrile
CID 12503864
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601
4-[4-[(4-methylphenoxy)methoxy]phenyl]benzonitrile
CID 129203224
4-(4-chlorophenoxy)-3-hydroxy-3-methylbutan-2-one
CID 58234227
4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
CID 115481716

Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile?
The IUPAC name of 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile (CID 121248303) is 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile.
What is the SMILES notation for 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile?
The canonical SMILES for 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile is C=C(Cl)[C@](C)(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile?
The InChIKey is BYVRRKJGLMKLBP-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12ClNO2/c1-9(13)12(2,15)8-16-11-5-3-10(7-14)4-6-11/h3-6,15H,1,8H2,2H3/t12-/m1/s1.
What are the key properties of 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile?
4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile has a molecular weight of 237.69 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-3-chloro-2-hydroxy-2-methylbut-3-enoxy]benzonitrile is sourced from PubChem (CID 121248303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).