1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile

C17H22BrNO — CID 80604006

IUPAC1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
SMILESCC(O)(c1ccc(Br)cc1)C1(C#N)CCCCCCC1
InChIInChI=1S/C17H22BrNO/c1-16(20,14-7-9-15(18)10-8-14)17(13-19)11-5-3-2-4-6-12-17/h7-10,20H,2-6,11-12H2,1H3
InChIKeyBWYYDHXTFIMZCG-UHFFFAOYSA-N
MW336.27 g/mol
LogP4.91
Rot. Bonds2

About 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile

1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile (PubChem CID 80604006) has the molecular formula C17H22BrNO and a molecular weight of 336.27 g/mol. Its IUPAC name is 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
PubChem CID80604006
Molecular FormulaC17H22BrNO
Molecular Weight336.27 g/mol
Exact Mass335.09
IUPAC Name1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile
SMILESCC(O)(c1ccc(Br)cc1)C1(C#N)CCCCCCC1
InChIInChI=1S/C17H22BrNO/c1-16(20,14-7-9-15(18)10-8-14)17(13-19)11-5-3-2-4-6-12-17/h7-10,20H,2-6,11-12H2,1H3
InChIKeyBWYYDHXTFIMZCG-UHFFFAOYSA-N
XLogP4.91
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.27
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile?
The IUPAC name of 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile (CID 80604006) is 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile.
What is the SMILES notation for 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile?
The canonical SMILES for 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile is CC(O)(c1ccc(Br)cc1)C1(C#N)CCCCCCC1.
What is the InChIKey of 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile?
The InChIKey is BWYYDHXTFIMZCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO/c1-16(20,14-7-9-15(18)10-8-14)17(13-19)11-5-3-2-4-6-12-17/h7-10,20H,2-6,11-12H2,1H3.
What are the key properties of 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile?
1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile has a molecular weight of 336.27 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromophenyl)-1-hydroxyethyl]cyclooctane-1-carbonitrile is sourced from PubChem (CID 80604006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).