2-bromo-4-(oxan-2-yloxymethyl)benzonitrile

C13H14BrNO2 — CID 90092021

IUPAC2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCCCO2)cc1Br
InChIInChI=1S/C13H14BrNO2/c14-12-7-10(4-5-11(12)8-15)9-17-13-3-1-2-6-16-13/h4-5,7,13H,1-3,6,9H2
InChIKeyUWBCHKBFEGBKKJ-UHFFFAOYSA-N
MW296.16 g/mol
LogP3.36
Rot. Bonds3

About 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile

2-bromo-4-(oxan-2-yloxymethyl)benzonitrile (PubChem CID 90092021) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile.

Molecular Properties

Compound Name2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
PubChem CID90092021
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name2-bromo-4-(oxan-2-yloxymethyl)benzonitrile
SMILESN#Cc1ccc(COC2CCCCO2)cc1Br
InChIInChI=1S/C13H14BrNO2/c14-12-7-10(4-5-11(12)8-15)9-17-13-3-1-2-6-16-13/h4-5,7,13H,1-3,6,9H2
InChIKeyUWBCHKBFEGBKKJ-UHFFFAOYSA-N
XLogP3.36
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[2-(oxan-2-yloxy)ethoxy]benzonitrile
CID 177043004
(2S)-2-[(4-bromophenyl)methoxy]oxane
CID 68903974
2-[[3-(bromomethyl)-4-fluorophenyl]methoxy]oxane
CID 67128227
2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
2-[4-(oxan-2-yloxymethyl)phenoxy]oxane
CID 101362561
2-[(3-fluorophenyl)methoxy]oxane
CID 22446153
2-[(4-methoxy-3-methylphenyl)methoxy]oxane
CID 66596594
2-[(3,5-dimethoxyphenyl)methoxy]oxane
CID 173090369
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937
2-chloro-4-(oxan-2-yloxymethyl)pyridine
CID 86090104
3-(oxan-2-yloxymethyl)thiophene-2-carbonitrile
CID 148635999
2-[(3-nitrophenyl)methoxy]oxane
CID 10955574

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile?
The IUPAC name of 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile (CID 90092021) is 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile.
What is the SMILES notation for 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile?
The canonical SMILES for 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile is N#Cc1ccc(COC2CCCCO2)cc1Br.
What is the InChIKey of 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile?
The InChIKey is UWBCHKBFEGBKKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-12-7-10(4-5-11(12)8-15)9-17-13-3-1-2-6-16-13/h4-5,7,13H,1-3,6,9H2.
What are the key properties of 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile?
2-bromo-4-(oxan-2-yloxymethyl)benzonitrile has a molecular weight of 296.16 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-(oxan-2-yloxymethyl)benzonitrile is sourced from PubChem (CID 90092021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).