4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile

C14H16BrNO3 — CID 79136999

IUPAC4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCOCC2)cc1Br
InChIInChI=1S/C14H16BrNO3/c1-18-12-3-2-10(8-11(12)15)13(17)14(9-16)4-6-19-7-5-14/h2-3,8,13,17H,4-7H2,1H3
InChIKeySSPVSNXEOOGNJV-UHFFFAOYSA-N
MW326.19 g/mol
LogP2.81
Rot. Bonds3

About 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile

4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile (PubChem CID 79136999) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile.

Molecular Properties

Compound Name4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
PubChem CID79136999
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile
SMILESCOc1ccc(C(O)C2(C#N)CCOCC2)cc1Br
InChIInChI=1S/C14H16BrNO3/c1-18-12-3-2-10(8-11(12)15)13(17)14(9-16)4-6-19-7-5-14/h2-3,8,13,17H,4-7H2,1H3
InChIKeySSPVSNXEOOGNJV-UHFFFAOYSA-N
XLogP2.81
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-bromo-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 81441779
4-[hydroxy-(2-methoxyphenyl)methyl]oxane-4-carbonitrile
CID 79129672
1-[(3-bromo-4-methoxyphenyl)-(dimethylamino)methyl]cyclopropane-1-carbonitrile
CID 116911959
3-[(3-fluoro-4-methoxyphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 103715861
4-[3,4-dihydro-2H-1,5-benzodioxepin-7-yl(hydroxy)methyl]oxane-4-carbonitrile
CID 79125493
4-[(4-chloro-3-fluorophenyl)-hydroxymethyl]oxane-4-carbonitrile
CID 79131998
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cycloheptane-1-carbonitrile
CID 105403971
1-[(3-bromo-4-methylphenyl)-hydroxymethyl]cyclooctane-1-carbonitrile
CID 105403965
3-[(3-bromo-4-methylphenyl)-hydroxymethyl]oxane-3-carbonitrile
CID 114113357
1-[(3-bromo-4-fluorophenyl)-hydroxymethyl]cyclopentane-1-carbonitrile
CID 79137164
1-[(3,4-dimethoxyphenyl)-hydroxymethyl]-3-methylcyclopentane-1-carbonitrile
CID 79131019
4-[hydroxy-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]oxane-4-carbonitrile
CID 79124522

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile?
The IUPAC name of 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile (CID 79136999) is 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile.
What is the SMILES notation for 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile?
The canonical SMILES for 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile is COc1ccc(C(O)C2(C#N)CCOCC2)cc1Br.
What is the InChIKey of 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile?
The InChIKey is SSPVSNXEOOGNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c1-18-12-3-2-10(8-11(12)15)13(17)14(9-16)4-6-19-7-5-14/h2-3,8,13,17H,4-7H2,1H3.
What are the key properties of 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile?
4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile has a molecular weight of 326.19 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromo-4-methoxyphenyl)-hydroxymethyl]oxane-4-carbonitrile is sourced from PubChem (CID 79136999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).