3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile

C13H13Cl2NO2 — CID 113246791

IUPAC3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
SMILESN#CC1(C(O)c2ccc(Cl)c(Cl)c2)CCCOC1
InChIInChI=1S/C13H13Cl2NO2/c14-10-3-2-9(6-11(10)15)12(17)13(7-16)4-1-5-18-8-13/h2-3,6,12,17H,1,4-5,8H2
InChIKeyZBPHXJSIJVWPHD-UHFFFAOYSA-N
MW286.16 g/mol
LogP3.35
Rot. Bonds2

About 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile

3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile (PubChem CID 113246791) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile.

Molecular Properties

Compound Name3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
PubChem CID113246791
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
SMILESN#CC1(C(O)c2ccc(Cl)c(Cl)c2)CCCOC1
InChIInChI=1S/C13H13Cl2NO2/c14-10-3-2-9(6-11(10)15)12(17)13(7-16)4-1-5-18-8-13/h2-3,6,12,17H,1,4-5,8H2
InChIKeyZBPHXJSIJVWPHD-UHFFFAOYSA-N
XLogP3.35
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3,5-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715802
3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 114113357
3-[(2,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715743
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715861
3-[hydroxy(thiophen-3-yl)methyl]oxane-3-carbonitrile
CID 103715741
3-[hydroxy-[4-(methoxymethyl)phenyl]methyl]oxane-3-carbonitrile
CID 103715865
3-[hydroxy-(3-propan-2-yloxyphenyl)methyl]oxane-3-carbonitrile
CID 103715719
3-[hydroxy-(1-methylpyrazol-4-yl)methyl]oxane-3-carbonitrile
CID 103715747
4-[(4-chloro-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79131998
3-[(4,5-dibromofuran-2-yl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715740
3-[(5-chloro-2-fluorophenyl)-hydroxymethyl]oxolane-3-carbonitrile
CID 114867087
1-[(3-chlorophenyl)-hydroxymethyl]cyclohexane-1-carbonitrile
CID 79136424

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile?
The IUPAC name of 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile (CID 113246791) is 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile.
What is the SMILES notation for 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile?
The canonical SMILES for 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile is N#CC1(C(O)c2ccc(Cl)c(Cl)c2)CCCOC1.
What is the InChIKey of 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile?
The InChIKey is ZBPHXJSIJVWPHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c14-10-3-2-9(6-11(10)15)12(17)13(7-16)4-1-5-18-8-13/h2-3,6,12,17H,1,4-5,8H2.
What are the key properties of 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile?
3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile has a molecular weight of 286.16 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dichlorophenyl)-hydroxymethyl]oxane-3-carbonitrile is sourced from PubChem (CID 113246791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).