4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile

C16H23NO2 — CID 79136477

IUPAC4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(C(O)c2ccco2)CC1
InChIInChI=1S/C16H23NO2/c1-15(2,3)12-6-8-16(11-17,9-7-12)14(18)13-5-4-10-19-13/h4-5,10,12,14,18H,6-9H2,1-3H3
InChIKeyBMNRTAJBVOHHEF-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.06
Rot. Bonds2

About 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile

4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile (PubChem CID 79136477) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
PubChem CID79136477
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESCC(C)(C)C1CCC(C#N)(C(O)c2ccco2)CC1
InChIInChI=1S/C16H23NO2/c1-15(2,3)12-6-8-16(11-17,9-7-12)14(18)13-5-4-10-19-13/h4-5,10,12,14,18H,6-9H2,1-3H3
InChIKeyBMNRTAJBVOHHEF-UHFFFAOYSA-N
XLogP4.06
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile (CID 79136477) is 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile is CC(C)(C)C1CCC(C#N)(C(O)c2ccco2)CC1.
What is the InChIKey of 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The InChIKey is BMNRTAJBVOHHEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2,3)12-6-8-16(11-17,9-7-12)14(18)13-5-4-10-19-13/h4-5,10,12,14,18H,6-9H2,1-3H3.
What are the key properties of 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile has a molecular weight of 261.37 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-1-[furan-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79136477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).