3-(6-bromohexoxy)benzonitrile

C13H16BrNO — CID 13450889

IUPAC3-(6-bromohexoxy)benzonitrile
SMILESN#Cc1cccc(OCCCCCCBr)c1
InChIInChI=1S/C13H16BrNO/c14-8-3-1-2-4-9-16-13-7-5-6-12(10-13)11-15/h5-7,10H,1-4,8-9H2
InChIKeySYBVVYYYSUKXAC-UHFFFAOYSA-N
MW282.18 g/mol
LogP3.89
Rot. Bonds7

About 3-(6-bromohexoxy)benzonitrile

3-(6-bromohexoxy)benzonitrile (PubChem CID 13450889) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 3-(6-bromohexoxy)benzonitrile.

Molecular Properties

Compound Name3-(6-bromohexoxy)benzonitrile
PubChem CID13450889
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name3-(6-bromohexoxy)benzonitrile
SMILESN#Cc1cccc(OCCCCCCBr)c1
InChIInChI=1S/C13H16BrNO/c14-8-3-1-2-4-9-16-13-7-5-6-12(10-13)11-15/h5-7,10H,1-4,8-9H2
InChIKeySYBVVYYYSUKXAC-UHFFFAOYSA-N
XLogP3.89
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(10-bromodecoxy)benzene
CID 11800753
2-[2-(3-cyanophenoxy)ethoxy]benzonitrile
CID 43289478
4-[4-(11-bromoundecoxy)phenyl]benzonitrile
CID 19768950
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(3-chlorophenoxy)ethoxy]benzonitrile
CID 43213521
3-[2-(diethylamino)ethoxy]benzonitrile
CID 22683313
3-[4-(3-nitrophenoxy)butoxy]benzonitrile
CID 125468946
3-(3-cyclopentyloxypropoxy)benzonitrile
CID 43289282
1-(8-bromooctoxy)-3-chlorobenzene
CID 131871951
1-(5-bromopentoxy)-3-fluorobenzene
CID 14575315

Frequently Asked Questions

What is the IUPAC name of 3-(6-bromohexoxy)benzonitrile?
The IUPAC name of 3-(6-bromohexoxy)benzonitrile (CID 13450889) is 3-(6-bromohexoxy)benzonitrile.
What is the SMILES notation for 3-(6-bromohexoxy)benzonitrile?
The canonical SMILES for 3-(6-bromohexoxy)benzonitrile is N#Cc1cccc(OCCCCCCBr)c1.
What is the InChIKey of 3-(6-bromohexoxy)benzonitrile?
The InChIKey is SYBVVYYYSUKXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c14-8-3-1-2-4-9-16-13-7-5-6-12(10-13)11-15/h5-7,10H,1-4,8-9H2.
What are the key properties of 3-(6-bromohexoxy)benzonitrile?
3-(6-bromohexoxy)benzonitrile has a molecular weight of 282.18 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-bromohexoxy)benzonitrile is sourced from PubChem (CID 13450889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).