1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile

C16H19Cl2NO — CID 80603678

IUPAC1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESN#CC1(C(O)c2cccc(Cl)c2Cl)CCCCCCC1
InChIInChI=1S/C16H19Cl2NO/c17-13-8-6-7-12(14(13)18)15(20)16(11-19)9-4-2-1-3-5-10-16/h6-8,15,20H,1-5,9-10H2
InChIKeyXAOLTWVEJOQMBJ-UHFFFAOYSA-N
MW312.24 g/mol
LogP5.28
Rot. Bonds2

About 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile

1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (PubChem CID 80603678) has the molecular formula C16H19Cl2NO and a molecular weight of 312.24 g/mol. Its IUPAC name is 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
PubChem CID80603678
Molecular FormulaC16H19Cl2NO
Molecular Weight312.24 g/mol
Exact Mass311.08
IUPAC Name1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
SMILESN#CC1(C(O)c2cccc(Cl)c2Cl)CCCCCCC1
InChIInChI=1S/C16H19Cl2NO/c17-13-8-6-7-12(14(13)18)15(20)16(11-19)9-4-2-1-3-5-10-16/h6-8,15,20H,1-5,9-10H2
InChIKeyXAOLTWVEJOQMBJ-UHFFFAOYSA-N
XLogP5.28
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.24
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79136780
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(2,5-dichlorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 114076318
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[(4-chloro-2-fluorophenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 114867052
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
1-[(2-chloro-6-methoxyphenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 104819037
(2,3-dichlorophenyl)-(1-phenylcyclobutyl)methanol
CID 63414305
1-[hydroxy-(4-propan-2-ylphenyl)methyl]cycloheptane-1-carbonitrile
CID 79136509
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[(2,4-difluorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603513

Frequently Asked Questions

What is the IUPAC name of 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile (CID 80603678) is 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is N#CC1(C(O)c2cccc(Cl)c2Cl)CCCCCCC1.
What is the InChIKey of 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
The InChIKey is XAOLTWVEJOQMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19Cl2NO/c17-13-8-6-7-12(14(13)18)15(20)16(11-19)9-4-2-1-3-5-10-16/h6-8,15,20H,1-5,9-10H2.
What are the key properties of 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile?
1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile has a molecular weight of 312.24 g/mol, XLogP of 5.28, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dichlorophenyl)-hydroxymethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80603678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).