1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile

C17H23NO — CID 80603593

IUPAC1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
SMILESCc1ccccc1C(O)C1(C#N)CCCCCCC1
InChIInChI=1S/C17H23NO/c1-14-9-5-6-10-15(14)16(19)17(13-18)11-7-3-2-4-8-12-17/h5-6,9-10,16,19H,2-4,7-8,11-12H2,1H3
InChIKeyQYJDDNGFMRGDSJ-UHFFFAOYSA-N
MW257.38 g/mol
LogP4.28
Rot. Bonds2

About 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile

1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80603593) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
PubChem CID80603593
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
SMILESCc1ccccc1C(O)C1(C#N)CCCCCCC1
InChIInChI=1S/C17H23NO/c1-14-9-5-6-10-15(14)16(19)17(13-18)11-7-3-2-4-8-12-17/h5-6,9-10,16,19H,2-4,7-8,11-12H2,1H3
InChIKeyQYJDDNGFMRGDSJ-UHFFFAOYSA-N
XLogP4.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[hydroxy-(2-methylphenyl)methyl]-4,4-dimethylcyclohexane-1-carbonitrile
CID 79136881
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603678
1-[hydroxy-(2,4,6-trimethylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80610344
1-[amino-(2-methylphenyl)methyl]cyclopropane-1-carbonitrile
CID 116943013
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile (CID 80603593) is 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile is Cc1ccccc1C(O)C1(C#N)CCCCCCC1.
What is the InChIKey of 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is QYJDDNGFMRGDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO/c1-14-9-5-6-10-15(14)16(19)17(13-18)11-7-3-2-4-8-12-17/h5-6,9-10,16,19H,2-4,7-8,11-12H2,1H3.
What are the key properties of 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile?
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 257.38 g/mol, XLogP of 4.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80603593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).