1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile

C13H17NO2 — CID 79137005

IUPAC1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCC(C)C2)o1
InChIInChI=1S/C13H17NO2/c1-9-5-6-13(7-9,8-14)12(15)11-4-3-10(2)16-11/h3-4,9,12,15H,5-7H2,1-2H3
InChIKeyFAIIVNRHIVIWSS-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.95
Rot. Bonds2

About 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile

1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile (PubChem CID 79137005) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile
PubChem CID79137005
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile
SMILESCc1ccc(C(O)C2(C#N)CCC(C)C2)o1
InChIInChI=1S/C13H17NO2/c1-9-5-6-13(7-9,8-14)12(15)11-4-3-10(2)16-11/h3-4,9,12,15H,5-7H2,1-2H3
InChIKeyFAIIVNRHIVIWSS-UHFFFAOYSA-N
XLogP2.95
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.95
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-(5-methylfuran-2-yl)methyl]cyclohexane-1-carbonitrile
CID 79137460
1-[hydroxy-(2-methylphenyl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136969
1-[hydroxy-[5-(2-methylcyclopropyl)furan-2-yl]methyl]-3-methylcyclohexane-1-carbonitrile
CID 79136813
1-[(4-bromophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79136299
2-[hydroxy-(5-methylfuran-2-yl)methyl]-1,3-dihydroindene-2-carbonitrile
CID 79136293
1-[(3-bromo-4-chlorophenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 83241735
1-[(1,3-dimethylpyrazol-4-yl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 83095003
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019
1-(1-hydroxy-2,2-dimethylpropyl)-3-methylcyclopentane-1-carbonitrile
CID 79132598
1-[hydroxy(quinolin-4-yl)methyl]-3-methylcyclopentane-1-carbonitrile
CID 79136284
1-[hydroxy-(4-methoxyphenyl)methyl]-3-methylcyclohexane-1-carbonitrile
CID 79130229

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile?
The IUPAC name of 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile (CID 79137005) is 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile?
The canonical SMILES for 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile is Cc1ccc(C(O)C2(C#N)CCC(C)C2)o1.
What is the InChIKey of 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile?
The InChIKey is FAIIVNRHIVIWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-5-6-13(7-9,8-14)12(15)11-4-3-10(2)16-11/h3-4,9,12,15H,5-7H2,1-2H3.
What are the key properties of 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile?
1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile has a molecular weight of 219.28 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(5-methylfuran-2-yl)methyl]-3-methylcyclopentane-1-carbonitrile is sourced from PubChem (CID 79137005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).