5-hydroxy-2-pentylbenzonitrile

C12H15NO — CID 20571558

IUPAC5-hydroxy-2-pentylbenzonitrile
SMILESCCCCCc1ccc(O)cc1C#N
InChIInChI=1S/C12H15NO/c1-2-3-4-5-10-6-7-12(14)8-11(10)9-13/h6-8,14H,2-5H2,1H3
InChIKeyZQBRREMMSFCQQM-UHFFFAOYSA-N
MW189.26 g/mol
LogP3.00
Rot. Bonds4

About 5-hydroxy-2-pentylbenzonitrile

5-hydroxy-2-pentylbenzonitrile (PubChem CID 20571558) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is 5-hydroxy-2-pentylbenzonitrile.

Molecular Properties

Compound Name5-hydroxy-2-pentylbenzonitrile
PubChem CID20571558
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name5-hydroxy-2-pentylbenzonitrile
SMILESCCCCCc1ccc(O)cc1C#N
InChIInChI=1S/C12H15NO/c1-2-3-4-5-10-6-7-12(14)8-11(10)9-13/h6-8,14H,2-5H2,1H3
InChIKeyZQBRREMMSFCQQM-UHFFFAOYSA-N
XLogP3.00
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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4-tricosylbenzene-1,3-diol
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4,5-diheptylbenzene-1,2-dicarbonitrile
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2-(3-aminobutyl)-5-hydroxybenzonitrile
CID 130054358
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2-butyl-5-tert-butylbenzonitrile
CID 15357545
3-[2-(4-hydroxyphenyl)ethyl]-6-pentylbenzene-1,2-dicarbonitrile
CID 14365779
5-hydroxy-2-(2-methylprop-2-enyl)benzonitrile
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CID 70568956
CID 70568956

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-pentylbenzonitrile?
The IUPAC name of 5-hydroxy-2-pentylbenzonitrile (CID 20571558) is 5-hydroxy-2-pentylbenzonitrile.
What is the SMILES notation for 5-hydroxy-2-pentylbenzonitrile?
The canonical SMILES for 5-hydroxy-2-pentylbenzonitrile is CCCCCc1ccc(O)cc1C#N.
What is the InChIKey of 5-hydroxy-2-pentylbenzonitrile?
The InChIKey is ZQBRREMMSFCQQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-2-3-4-5-10-6-7-12(14)8-11(10)9-13/h6-8,14H,2-5H2,1H3.
What are the key properties of 5-hydroxy-2-pentylbenzonitrile?
5-hydroxy-2-pentylbenzonitrile has a molecular weight of 189.26 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-pentylbenzonitrile is sourced from PubChem (CID 20571558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).