1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile

C16H20ClNO — CID 79129155

IUPAC1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)c2ccccc2Cl)C1
InChIInChI=1S/C16H20ClNO/c1-3-12-8-9-16(10-12,11-18)15(2,19)13-6-4-5-7-14(13)17/h4-7,12,19H,3,8-10H2,1-2H3
InChIKeyYOJGUTHXVRXTIT-UHFFFAOYSA-N
MW277.79 g/mol
LogP4.27
Rot. Bonds3

About 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile

1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile (PubChem CID 79129155) has the molecular formula C16H20ClNO and a molecular weight of 277.79 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
PubChem CID79129155
Molecular FormulaC16H20ClNO
Molecular Weight277.79 g/mol
Exact Mass277.12
IUPAC Name1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(C)(O)c2ccccc2Cl)C1
InChIInChI=1S/C16H20ClNO/c1-3-12-8-9-16(10-12,11-18)15(2,19)13-6-4-5-7-14(13)17/h4-7,12,19H,3,8-10H2,1-2H3
InChIKeyYOJGUTHXVRXTIT-UHFFFAOYSA-N
XLogP4.27
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.79
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethyl-1-[1-(2-fluorophenyl)-1-hydroxyethyl]cyclopentane-1-carbonitrile
CID 79130913
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclopentane-1-carbonitrile
CID 79130907
1-[1-(2-bromophenyl)-1-hydroxyethyl]-4-propylcyclohexane-1-carbonitrile
CID 79116035
1-[1-(3-bromophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79130290
1-[1-(3-chlorophenyl)-1-hydroxyethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79130919
3-ethyl-1-[1-hydroxy-1-(4-methylphenyl)ethyl]cyclohexane-1-carbonitrile
CID 79130750
1-(1-cyclohexyl-1-hydroxyethyl)-3-ethylcyclopentane-1-carbonitrile
CID 114795076
3-ethyl-1-(2-hydroxybutan-2-yl)cyclohexane-1-carbonitrile
CID 79131191
4-ethyl-1-(1-hydroxy-2-methoxy-1-phenylethyl)cyclohexane-1-carbonitrile
CID 103466436
1-(1-hydroxy-1-thiophen-2-ylethyl)-4-propylcyclohexane-1-carbonitrile
CID 79130211
1-(2-chlorophenyl)-3-ethylcyclopentan-1-amine
CID 64514342
(2R)-2-(2-chlorophenyl)-2-hydroxypropanenitrile
CID 96566549

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile (CID 79129155) is 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile is CCC1CCC(C#N)(C(C)(O)c2ccccc2Cl)C1.
What is the InChIKey of 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
The InChIKey is YOJGUTHXVRXTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNO/c1-3-12-8-9-16(10-12,11-18)15(2,19)13-6-4-5-7-14(13)17/h4-7,12,19H,3,8-10H2,1-2H3.
What are the key properties of 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile?
1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile has a molecular weight of 277.79 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)-1-hydroxyethyl]-3-ethylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79129155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).