4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile

C15H21NO2 — CID 79137460

IUPAC4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2ccc(C)o2)CC1
InChIInChI=1S/C15H21NO2/c1-3-12-6-8-15(10-16,9-7-12)14(17)13-5-4-11(2)18-13/h4-5,12,14,17H,3,6-9H2,1-2H3
InChIKeyOXBJPUFGSBQJBH-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.73
Rot. Bonds3

About 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile

4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile (PubChem CID 79137460) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
PubChem CID79137460
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
SMILESCCC1CCC(C#N)(C(O)c2ccc(C)o2)CC1
InChIInChI=1S/C15H21NO2/c1-3-12-6-8-15(10-16,9-7-12)14(17)13-5-4-11(2)18-13/h4-5,12,14,17H,3,6-9H2,1-2H3
InChIKeyOXBJPUFGSBQJBH-UHFFFAOYSA-N
XLogP3.73
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136468
4-ethyl-1-[hydroxy-(4-methylphenyl)methyl]cyclohexane-1-carbonitrile
CID 79137420
1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79137005
[1-(aminomethyl)-4-ethylcyclohexyl]-(5-methylfuran-2-yl)methanol
CID 79134973
4-tert-butyl-1-[(5-ethylfuran-2-yl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79125490
2-[hydroxy-(5-methylfuran-2-yl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 79136293
1-[(2,3-dichlorophenyl)-hydroxymethyl]-4-ethylcyclohexane-1-carbonitrile
CID 79136780
3-ethyl-1-[hydroxy(pyridin-4-yl)methyl]cyclopentane-1-carbonitrile
CID 79137293
1-[cyclohexyl(hydroxy)methyl]-4-ethylcyclohexane-1-carbonitrile
CID 79137432
1-[(4-bromophenyl)-hydroxymethyl]-4-propylcyclohexane-1-carbonitrile
CID 79136386
1-[(2,4-difluorophenyl)-hydroxymethyl]-3-ethylcyclopentane-1-carbonitrile
CID 79136634
3-[hydroxy-(5-methylfuran-2-yl)methyl]-2,4-dihydrochromene-3-carbonitrile
CID 79136294

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile (CID 79137460) is 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile is CCC1CCC(C#N)(C(O)c2ccc(C)o2)CC1.
What is the InChIKey of 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile?
The InChIKey is OXBJPUFGSBQJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-12-6-8-15(10-16,9-7-12)14(17)13-5-4-11(2)18-13/h4-5,12,14,17H,3,6-9H2,1-2H3.
What are the key properties of 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile?
4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile has a molecular weight of 247.34 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[hydroxy-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79137460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).