5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile

C16H18BrNO2 — CID 102898035

IUPAC5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H18BrNO2/c17-13-3-4-15(12(9-13)10-18)19-11-14-5-8-16(20-14)6-1-2-7-16/h3-4,9,14H,1-2,5-8,11H2
InChIKeyVTYDZZOFEABKGG-UHFFFAOYSA-N
MW336.23 g/mol
LogP4.19
Rot. Bonds3

About 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile

5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile (PubChem CID 102898035) has the molecular formula C16H18BrNO2 and a molecular weight of 336.23 g/mol. Its IUPAC name is 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
PubChem CID102898035
Molecular FormulaC16H18BrNO2
Molecular Weight336.23 g/mol
Exact Mass335.05
IUPAC Name5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile
SMILESN#Cc1cc(Br)ccc1OCC1CCC2(CCCC2)O1
InChIInChI=1S/C16H18BrNO2/c17-13-3-4-15(12(9-13)10-18)19-11-14-5-8-16(20-14)6-1-2-7-16/h3-4,9,14H,1-2,5-8,11H2
InChIKeyVTYDZZOFEABKGG-UHFFFAOYSA-N
XLogP4.19
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(5-bromo-2-methylphenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 107284220
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898225
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzaldehyde
CID 102898194
2-[(3-bromophenoxy)methyl]-1-oxaspiro[4.4]nonane
CID 102898159
2-[(2-bromo-4-methylphenoxy)methyl]-1-oxaspiro[4.5]decane
CID 102898163
3-bromo-4-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzoic acid
CID 102898227
4-fluoro-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)aniline
CID 102896120
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-1-oxaspiro[4.4]nonane
CID 102898771
4-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896119
3-methyl-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896191
5-fluoro-2-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896169
3-chloro-4-(1-oxaspiro[4.5]decan-2-ylmethoxy)aniline
CID 102896125

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile?
The IUPAC name of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile (CID 102898035) is 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile.
What is the SMILES notation for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile?
The canonical SMILES for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile is N#Cc1cc(Br)ccc1OCC1CCC2(CCCC2)O1.
What is the InChIKey of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile?
The InChIKey is VTYDZZOFEABKGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2/c17-13-3-4-15(12(9-13)10-18)19-11-14-5-8-16(20-14)6-1-2-7-16/h3-4,9,14H,1-2,5-8,11H2.
What are the key properties of 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile?
5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile has a molecular weight of 336.23 g/mol, XLogP of 4.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-oxaspiro[4.4]nonan-2-ylmethoxy)benzonitrile is sourced from PubChem (CID 102898035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).