4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile

C17H21NO — CID 106651452

IUPAC4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCC(O)(/C1=C/CCCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C17H21NO/c1-17(19,15-7-5-3-2-4-6-8-15)16-11-9-14(13-18)10-12-16/h7,9-12,19H,2-6,8H2,1H3/b15-7+
InChIKeyKDLHENVPIMQPDA-VIZOYTHASA-N
MW255.36 g/mol
LogP4.05
Rot. Bonds2

About 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile

4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile (PubChem CID 106651452) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile
PubChem CID106651452
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Name4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile
SMILESCC(O)(/C1=C/CCCCCC1)c1ccc(C#N)cc1
InChIInChI=1S/C17H21NO/c1-17(19,15-7-5-3-2-4-6-8-15)16-11-9-14(13-18)10-12-16/h7,9-12,19H,2-6,8H2,1H3/b15-7+
InChIKeyKDLHENVPIMQPDA-VIZOYTHASA-N
XLogP4.05
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 54.05
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

1-(cyclohexen-1-yl)-1-phenylethanol
CID 538858
1-[(1E)-cycloocten-1-yl]-1-(3-methylphenyl)ethanol
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2-[(1E)-cyclododecen-1-yl]propan-2-ol
CID 88736896
1-(cyclohexen-1-yl)-1-(3,5-difluorophenyl)ethanol
CID 106651344
1-[(1E)-cycloocten-1-yl]-1-(2-methylphenyl)ethanol
CID 106650799
4-(1-cyclohexyl-2-hydroxypropan-2-yl)benzonitrile
CID 113318956
2-(4-cyanophenyl)-2-hydroxypropanoic acid
CID 11513906
4-(2-chloropropan-2-yl)benzonitrile
CID 14270496
1-(cyclohepten-1-yl)-1-fluoroethanamine
CID 105430737
4-[1-(2-cyclobutylphenyl)-1-hydroxyethyl]benzonitrile
CID 114601553
4-[1-hydroxy-1-(3-methylthiophen-2-yl)ethyl]benzonitrile
CID 113318948
4-(2-hydroxy-3-methylbut-3-en-2-yl)benzonitrile
CID 115481601

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile?
The IUPAC name of 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile (CID 106651452) is 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile.
What is the SMILES notation for 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile?
The canonical SMILES for 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile is CC(O)(/C1=C/CCCCCC1)c1ccc(C#N)cc1.
What is the InChIKey of 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile?
The InChIKey is KDLHENVPIMQPDA-VIZOYTHASA-N. The full InChI is InChI=1S/C17H21NO/c1-17(19,15-7-5-3-2-4-6-8-15)16-11-9-14(13-18)10-12-16/h7,9-12,19H,2-6,8H2,1H3/b15-7+.
What are the key properties of 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile?
4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile has a molecular weight of 255.36 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(1E)-cycloocten-1-yl]-1-hydroxyethyl]benzonitrile is sourced from PubChem (CID 106651452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).