1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile

C16H20BrNO — CID 79130290

IUPAC1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO/c1-3-12-7-8-16(10-12,11-18)15(2,19)13-5-4-6-14(17)9-13/h4-6,9,12,19H,3,7-8,10H2,1-2H3
InChIKeyIOXKASIDMINMGC-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.38
Rot. Bonds3

About 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile

1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 79130290) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID79130290
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)c2cccc(Br)c2)C1
InChIInChI=1S/C16H20BrNO/c1-3-12-7-8-16(10-12,11-18)15(2,19)13-5-4-6-14(17)9-13/h4-6,9,12,19H,3,7-8,10H2,1-2H3
InChIKeyIOXKASIDMINMGC-UHFFFAOYSA-N
XLogP4.38
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79130919
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79129155
3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
CID 79130750
1-(3-bromophenyl)-1-(4-ethylcyclohexyl)ethanol
CID 64749909
1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
CID 79116035
1-(1-cyclohexyl-1-hydroxyethyl)-3-ethylcyclopentane-1-carbonitrile
CID 114795076
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
1-[1-(3-bromophenyl)-1-hydroxyethyl]-2,3-dihydroindene-1-carbonitrile
CID 79115429
1-[2-(3-bromophenoxy)ethyl]-3-ethylcyclopentane-1-carbonitrile
CID 65414927
3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79131191

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile (CID 79130290) is 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(C)(O)c2cccc(Br)c2)C1.
What is the InChIKey of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is IOXKASIDMINMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-3-12-7-8-16(10-12,11-18)15(2,19)13-5-4-6-14(17)9-13/h4-6,9,12,19H,3,7-8,10H2,1-2H3.
What are the key properties of 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 322.25 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79130290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).