4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile

C12H13NO — CID 115481601

IUPAC4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
SMILESC=C(C)C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-9(2)12(3,14)11-6-4-10(8-13)5-7-11/h4-7,14H,1H2,2-3H3
InChIKeyHUWURUGOMXRZOQ-UHFFFAOYSA-N
MW187.24 g/mol
LogP2.34
Rot. Bonds2

About 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile

4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile (PubChem CID 115481601) has the molecular formula C12H13NO and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
PubChem CID115481601
Molecular FormulaC12H13NO
Molecular Weight187.24 g/mol
Exact Mass187.10
IUPAC Name4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
SMILESC=C(C)C(C)(O)c1ccc(C#N)cc1
InChIInChI=1S/C12H13NO/c1-9(2)12(3,14)11-6-4-10(8-13)5-7-11/h4-7,14H,1H2,2-3H3
InChIKeyHUWURUGOMXRZOQ-UHFFFAOYSA-N
XLogP2.34
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 ≤ 52.34
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

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4-(2-methylbutan-2-yl)benzonitrile
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4-[4-(4-tert-butylphenyl)phenyl]benzonitrile
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4-(1,1-difluoroethyl)benzonitrile
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CID 14270496
2-(4-cyanophenyl)-2-methylpropanoyl chloride
CID 117047662
4-(3-cyclopropyl-4-hydroxy-2-methylpent-1-en-3-yl)benzonitrile
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4-(2-hydroxy-1-propan-2-yloxypropan-2-yl)benzonitrile
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azane;benzene-1,4-dicarbonitrile
CID 174336566

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile?
The IUPAC name of 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile (CID 115481601) is 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile?
The canonical SMILES for 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile is C=C(C)C(C)(O)c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile?
The InChIKey is HUWURUGOMXRZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO/c1-9(2)12(3,14)11-6-4-10(8-13)5-7-11/h4-7,14H,1H2,2-3H3.
What are the key properties of 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile?
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile has a molecular weight of 187.24 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile is sourced from PubChem (CID 115481601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).