3-[(1-hydroxycyclohexyl)methoxy]benzonitrile

C14H17NO2 — CID 65213745

IUPAC3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
SMILESN#Cc1cccc(OCC2(O)CCCCC2)c1
InChIInChI=1S/C14H17NO2/c15-10-12-5-4-6-13(9-12)17-11-14(16)7-2-1-3-8-14/h4-6,9,16H,1-3,7-8,11H2
InChIKeyMSYQFSDSMMYHQZ-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.63
Rot. Bonds3

About 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile

3-[(1-hydroxycyclohexyl)methoxy]benzonitrile (PubChem CID 65213745) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile.

Molecular Properties

Compound Name3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
PubChem CID65213745
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Name3-[(1-hydroxycyclohexyl)methoxy]benzonitrile
SMILESN#Cc1cccc(OCC2(O)CCCCC2)c1
InChIInChI=1S/C14H17NO2/c15-10-12-5-4-6-13(9-12)17-11-14(16)7-2-1-3-8-14/h4-6,9,16H,1-3,7-8,11H2
InChIKeyMSYQFSDSMMYHQZ-UHFFFAOYSA-N
XLogP2.63
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213795
1-[(3-fluorophenoxy)methyl]cyclohexan-1-ol
CID 65213847
1-[(3-methoxyphenoxy)methyl]cyclohexan-1-ol
CID 65213494
3-[[3-[[(1-hydroxycycloheptyl)methylamino]methyl]phenoxy]methyl]benzonitrile
CID 166209562
1-[(3-propoxyphenoxy)methyl]cyclohexan-1-ol
CID 69097328
1-[[3-(methylaminomethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208592
1-[(3-propoxyphenoxy)methyl]cyclopentan-1-ol
CID 69097510
1-[[3-(1-aminoethyl)phenoxy]methyl]cyclohexan-1-ol
CID 65208420
3-ethoxy-4-[(1-hydroxycyclohexyl)methoxy]benzonitrile
CID 65213657
N-[(3-cyanophenyl)methyl]-2-(1-hydroxycyclohexyl)acetamide
CID 111520470
1-(naphthalen-2-yloxymethyl)cyclohexan-1-ol
CID 65213943
N-(1-cyanocyclohexyl)-2-(3-cyanophenoxy)-N-methylacetamide
CID 51173400

Frequently Asked Questions

What is the IUPAC name of 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
The IUPAC name of 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile (CID 65213745) is 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile.
What is the SMILES notation for 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
The canonical SMILES for 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile is N#Cc1cccc(OCC2(O)CCCCC2)c1.
What is the InChIKey of 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
The InChIKey is MSYQFSDSMMYHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c15-10-12-5-4-6-13(9-12)17-11-14(16)7-2-1-3-8-14/h4-6,9,16H,1-3,7-8,11H2.
What are the key properties of 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile?
3-[(1-hydroxycyclohexyl)methoxy]benzonitrile has a molecular weight of 231.29 g/mol, XLogP of 2.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-hydroxycyclohexyl)methoxy]benzonitrile is sourced from PubChem (CID 65213745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).