5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile

C11H11NO — CID 169453340

IUPAC5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile
SMILESCc1ccc(C=CCO)cc1C#N
InChIInChI=1S/C11H11NO/c1-9-4-5-10(3-2-6-13)7-11(9)8-12/h2-5,7,13H,6H2,1H3
InChIKeyVNMWLYKQMRFGOJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP1.87
Rot. Bonds2

About 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile

5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile (PubChem CID 169453340) has the molecular formula C11H11NO and a molecular weight of 173.21 g/mol. Its IUPAC name is 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile.

Molecular Properties

Compound Name5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile
PubChem CID169453340
Molecular FormulaC11H11NO
Molecular Weight173.21 g/mol
Exact Mass173.08
IUPAC Name5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile
SMILESCc1ccc(C=CCO)cc1C#N
InChIInChI=1S/C11H11NO/c1-9-4-5-10(3-2-6-13)7-11(9)8-12/h2-5,7,13H,6H2,1H3
InChIKeyVNMWLYKQMRFGOJ-UHFFFAOYSA-N
XLogP1.87
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile?
The IUPAC name of 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile (CID 169453340) is 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile.
What is the SMILES notation for 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile?
The canonical SMILES for 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile is Cc1ccc(C=CCO)cc1C#N.
What is the InChIKey of 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile?
The InChIKey is VNMWLYKQMRFGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO/c1-9-4-5-10(3-2-6-13)7-11(9)8-12/h2-5,7,13H,6H2,1H3.
What are the key properties of 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile?
5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile has a molecular weight of 173.21 g/mol, XLogP of 1.87, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hydroxyprop-1-enyl)-2-methylbenzonitrile is sourced from PubChem (CID 169453340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).