2-bromo-4-octan-2-yloxybenzonitrile

C15H20BrNO — CID 107276955

IUPAC2-bromo-4-octan-2-yloxybenzonitrile
SMILESCCCCCCC(C)Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H20BrNO/c1-3-4-5-6-7-12(2)18-14-9-8-13(11-17)15(16)10-14/h8-10,12H,3-7H2,1-2H3
InChIKeyGTNLWZVENMCCTD-UHFFFAOYSA-N
MW310.24 g/mol
LogP5.06
Rot. Bonds7

About 2-bromo-4-octan-2-yloxybenzonitrile

2-bromo-4-octan-2-yloxybenzonitrile (PubChem CID 107276955) has the molecular formula C15H20BrNO and a molecular weight of 310.24 g/mol. Its IUPAC name is 2-bromo-4-octan-2-yloxybenzonitrile.

Molecular Properties

Compound Name2-bromo-4-octan-2-yloxybenzonitrile
PubChem CID107276955
Molecular FormulaC15H20BrNO
Molecular Weight310.24 g/mol
Exact Mass309.07
IUPAC Name2-bromo-4-octan-2-yloxybenzonitrile
SMILESCCCCCCC(C)Oc1ccc(C#N)c(Br)c1
InChIInChI=1S/C15H20BrNO/c1-3-4-5-6-7-12(2)18-14-9-8-13(11-17)15(16)10-14/h8-10,12H,3-7H2,1-2H3
InChIKeyGTNLWZVENMCCTD-UHFFFAOYSA-N
XLogP5.06
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.24
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-butan-2-yloxybenzonitrile
CID 107276996
2-bromo-4-hexoxybenzonitrile
CID 107276962
2-bromo-4-propan-2-yloxybenzonitrile
CID 104573950
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
1-[(2R)-octan-2-yl]oxy-4-[4-[(2R)-octan-2-yl]oxyphenyl]benzene
CID 139721951
2-bromo-4-propoxybenzonitrile
CID 104573953
1-methyl-4-tetradecan-2-yloxybenzene
CID 54164810
decan-2-yloxybenzene
CID 12838331
N-(4-bromophenyl)-N-(4-decan-2-yloxyphenyl)-4-methoxyaniline
CID 123513579
4-[5-[4-cyano-3-(trifluoromethyl)phenoxy]hexoxy]-2-(trifluoromethyl)benzonitrile
CID 11662506
4-heptan-2-yloxybenzenethiol
CID 19843806
2-bromo-4-[methyl(pentan-2-yl)amino]benzonitrile
CID 107275971

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-octan-2-yloxybenzonitrile?
The IUPAC name of 2-bromo-4-octan-2-yloxybenzonitrile (CID 107276955) is 2-bromo-4-octan-2-yloxybenzonitrile.
What is the SMILES notation for 2-bromo-4-octan-2-yloxybenzonitrile?
The canonical SMILES for 2-bromo-4-octan-2-yloxybenzonitrile is CCCCCCC(C)Oc1ccc(C#N)c(Br)c1.
What is the InChIKey of 2-bromo-4-octan-2-yloxybenzonitrile?
The InChIKey is GTNLWZVENMCCTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO/c1-3-4-5-6-7-12(2)18-14-9-8-13(11-17)15(16)10-14/h8-10,12H,3-7H2,1-2H3.
What are the key properties of 2-bromo-4-octan-2-yloxybenzonitrile?
2-bromo-4-octan-2-yloxybenzonitrile has a molecular weight of 310.24 g/mol, XLogP of 5.06, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-octan-2-yloxybenzonitrile is sourced from PubChem (CID 107276955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).