4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile

C12H13NO — CID 115480929

IUPAC4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
SMILESCC(C)=CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-9(2)7-12(14)11-5-3-10(8-13)4-6-11/h3-7,12,14H,1-2H3
InChIKeyMRYZIPHOUCAWEN-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.56
Rot. Bonds2

About 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile

4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile (PubChem CID 115480929) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile.

Molecular Properties

Compound Name4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
PubChem CID115480929
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile
SMILESCC(C)=CC(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-9(2)7-12(14)11-5-3-10(8-13)4-6-11/h3-7,12,14H,1-2H3
InChIKeyMRYZIPHOUCAWEN-UHFFFAOYSA-N
XLogP2.56
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-cyanophenyl)-hydroxymethyl]benzonitrile;ethane
CID 143811392
4-[(1R,2S)-2-(4-cyanophenyl)-1,2-dihydroxyethyl]benzonitrile
CID 10912374
4-(1-cyano-2-hydroxypropyl)benzonitrile
CID 90078922
4-[1-(4-chlorophenyl)-2-hydroxypropyl]benzonitrile
CID 90078957
4-[(R)-hydroxy-(4-hydroxyphenyl)methyl]benzonitrile
CID 125469519
1-(3,4-difluorophenyl)-3-methylbut-2-en-1-ol
CID 79189575
4-[(E)-1-hydroxyhept-2-enyl]benzonitrile
CID 10921890
4-(2,4-dihydroxypentan-3-yl)benzonitrile;iron
CID 169008870
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[(2R)-3-methylbutan-2-yl]benzonitrile
CID 89060357
4-(1-aminoethyl)benzonitrile
CID 11544790

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile?
The IUPAC name of 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile (CID 115480929) is 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile.
What is the SMILES notation for 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile?
The canonical SMILES for 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile is CC(C)=CC(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile?
The InChIKey is MRYZIPHOUCAWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(2)7-12(14)11-5-3-10(8-13)4-6-11/h3-7,12,14H,1-2H3.
What are the key properties of 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile?
4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-methylbut-2-enyl)benzonitrile is sourced from PubChem (CID 115480929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).