1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile

C16H17NO2 — CID 79136365

IUPAC1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2cc3ccccc3o2)CCCCC1
InChIInChI=1S/C16H17NO2/c17-11-16(8-4-1-5-9-16)15(18)14-10-12-6-2-3-7-13(12)19-14/h2-3,6-7,10,15,18H,1,4-5,8-9H2
InChIKeyDXEMMKYIMKKCIP-UHFFFAOYSA-N
MW255.32 g/mol
LogP3.94
Rot. Bonds2

About 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile

1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile (PubChem CID 79136365) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
PubChem CID79136365
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile
SMILESN#CC1(C(O)c2cc3ccccc3o2)CCCCC1
InChIInChI=1S/C16H17NO2/c17-11-16(8-4-1-5-9-16)15(18)14-10-12-6-2-3-7-13(12)19-14/h2-3,6-7,10,15,18H,1,4-5,8-9H2
InChIKeyDXEMMKYIMKKCIP-UHFFFAOYSA-N
XLogP3.94
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[hydroxy(naphthalen-2-yl)methyl]cyclopentane-1-carbonitrile
CID 79136807
1-benzofuran-2-yl-(1-methoxycyclobutyl)methanol
CID 114727316
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424
1-[hydroxy-(2-methylphenyl)methyl]cyclooctane-1-carbonitrile
CID 80603593
1-[(2-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79137313
1-benzofuran-2-yl(cyclohexyl)methanol
CID 63090422
[3-(aminomethyl)oxolan-3-yl]-(1-benzofuran-2-yl)methanol
CID 79138546
4-[hydroxy(naphthalen-1-yl)methyl]oxane-4-carbonitrile
CID 79136500
1-[(2-ethylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 80603181
1-[(4-bromophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136566
1-[(2,5-difluorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79132900
1-[hydroxy-(3-methylphenyl)methyl]cyclopentane-1-carbonitrile
CID 79136710

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile (CID 79136365) is 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile is N#CC1(C(O)c2cc3ccccc3o2)CCCCC1.
What is the InChIKey of 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
The InChIKey is DXEMMKYIMKKCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c17-11-16(8-4-1-5-9-16)15(18)14-10-12-6-2-3-7-13(12)19-14/h2-3,6-7,10,15,18H,1,4-5,8-9H2.
What are the key properties of 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile?
1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile has a molecular weight of 255.32 g/mol, XLogP of 3.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl(hydroxy)methyl]cyclohexane-1-carbonitrile is sourced from PubChem (CID 79136365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).