1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile

C18H25N — CID 80601404

IUPAC1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
SMILESCc1ccc(CC2(C#N)CCCCCCC2)cc1C
InChIInChI=1S/C18H25N/c1-15-8-9-17(12-16(15)2)13-18(14-19)10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyNZYSFLSWROZJAL-UHFFFAOYSA-N
MW255.41 g/mol
LogP5.10
Rot. Bonds2

About 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile

1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile (PubChem CID 80601404) has the molecular formula C18H25N and a molecular weight of 255.41 g/mol. Its IUPAC name is 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
PubChem CID80601404
Molecular FormulaC18H25N
Molecular Weight255.41 g/mol
Exact Mass255.20
IUPAC Name1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile
SMILESCc1ccc(CC2(C#N)CCCCCCC2)cc1C
InChIInChI=1S/C18H25N/c1-15-8-9-17(12-16(15)2)13-18(14-19)10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3
InChIKeyNZYSFLSWROZJAL-UHFFFAOYSA-N
XLogP5.10
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.41
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile (CID 80601404) is 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile is Cc1ccc(CC2(C#N)CCCCCCC2)cc1C.
What is the InChIKey of 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile?
The InChIKey is NZYSFLSWROZJAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N/c1-15-8-9-17(12-16(15)2)13-18(14-19)10-6-4-3-5-7-11-18/h8-9,12H,3-7,10-11,13H2,1-2H3.
What are the key properties of 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile?
1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile has a molecular weight of 255.41 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethylphenyl)methyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80601404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).