2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile

C14H16BrNO3 — CID 177043004

IUPAC2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOC2CCCCO2)cc1Br
InChIInChI=1S/C14H16BrNO3/c15-13-9-12(5-4-11(13)10-16)17-7-8-19-14-3-1-2-6-18-14/h4-5,9,14H,1-3,6-8H2
InChIKeyGBBCXPYVFXMDTB-UHFFFAOYSA-N
MW326.19 g/mol
LogP3.24
Rot. Bonds5

About 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile

2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile (PubChem CID 177043004) has the molecular formula C14H16BrNO3 and a molecular weight of 326.19 g/mol. Its IUPAC name is 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile.

Molecular Properties

Compound Name2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
PubChem CID177043004
Molecular FormulaC14H16BrNO3
Molecular Weight326.19 g/mol
Exact Mass325.03
IUPAC Name2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
SMILESN#Cc1ccc(OCCOC2CCCCO2)cc1Br
InChIInChI=1S/C14H16BrNO3/c15-13-9-12(5-4-11(13)10-16)17-7-8-19-14-3-1-2-6-18-14/h4-5,9,14H,1-3,6-8H2
InChIKeyGBBCXPYVFXMDTB-UHFFFAOYSA-N
XLogP3.24
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.19
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(4-bromo-3-methylphenoxy)ethoxy]oxane
CID 67314274
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
CID 90092021
2-bromo-4-(cyclopentylmethoxy)benzonitrile
CID 107277070
2-(2-phenoxyethoxy)oxane
CID 11736193
2-[4-(3-bromophenoxy)butoxy]oxane
CID 59476029
2-[2-(2-bromophenoxy)ethoxy]oxane
CID 11087925
2-bromo-3-[4-(oxan-2-yloxy)butoxy]benzonitrile
CID 171476346
2-(chloromethyl)-5-[2-(oxan-2-yloxy)ethoxy]pyridine-4-carbonitrile
CID 163399060
2-nitro-4-[2-[(2S)-oxan-2-yl]oxyethoxy]aniline
CID 125143099
2-[2-(2-phenoxyethoxy)ethoxy]oxane
CID 68537956
2-bromo-3-methyl-5-[2-(oxan-2-yloxy)ethoxy]pyridine
CID 178150765
2-bromo-4-hexoxybenzonitrile
CID 107276962

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile?
The IUPAC name of 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile (CID 177043004) is 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile.
What is the SMILES notation for 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile?
The canonical SMILES for 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile is N#Cc1ccc(OCCOC2CCCCO2)cc1Br.
What is the InChIKey of 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile?
The InChIKey is GBBCXPYVFXMDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO3/c15-13-9-12(5-4-11(13)10-16)17-7-8-19-14-3-1-2-6-18-14/h4-5,9,14H,1-3,6-8H2.
What are the key properties of 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile?
2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile has a molecular weight of 326.19 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile is sourced from PubChem (CID 177043004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).