4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile

C13H15NO — CID 170476940

IUPAC4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C=CCCO
InChIInChI=1S/C13H15NO/c1-10-7-12(9-14)8-11(2)13(10)5-3-4-6-15/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyQBROYEDNKBKSBM-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.57
Rot. Bonds3

About 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile

4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile (PubChem CID 170476940) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile.

Molecular Properties

Compound Name4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile
PubChem CID170476940
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile
SMILESCc1cc(C#N)cc(C)c1C=CCCO
InChIInChI=1S/C13H15NO/c1-10-7-12(9-14)8-11(2)13(10)5-3-4-6-15/h3,5,7-8,15H,4,6H2,1-2H3
InChIKeyQBROYEDNKBKSBM-UHFFFAOYSA-N
XLogP2.57
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile?
The IUPAC name of 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile (CID 170476940) is 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile.
What is the SMILES notation for 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile?
The canonical SMILES for 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile is Cc1cc(C#N)cc(C)c1C=CCCO.
What is the InChIKey of 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile?
The InChIKey is QBROYEDNKBKSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-10-7-12(9-14)8-11(2)13(10)5-3-4-6-15/h3,5,7-8,15H,4,6H2,1-2H3.
What are the key properties of 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile?
4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile has a molecular weight of 201.27 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybut-1-enyl)-3,5-dimethylbenzonitrile is sourced from PubChem (CID 170476940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).