2-bromo-6-(4-methylpentoxy)benzonitrile

C13H16BrNO — CID 114881587

IUPAC2-bromo-6-(4-methylpentoxy)benzonitrile
SMILESCC(C)CCCOc1cccc(Br)c1C#N
InChIInChI=1S/C13H16BrNO/c1-10(2)5-4-8-16-13-7-3-6-12(14)11(13)9-15/h3,6-7,10H,4-5,8H2,1-2H3
InChIKeyAAIFFQAOMXDLJV-UHFFFAOYSA-N
MW282.18 g/mol
LogP4.14
Rot. Bonds5

About 2-bromo-6-(4-methylpentoxy)benzonitrile

2-bromo-6-(4-methylpentoxy)benzonitrile (PubChem CID 114881587) has the molecular formula C13H16BrNO and a molecular weight of 282.18 g/mol. Its IUPAC name is 2-bromo-6-(4-methylpentoxy)benzonitrile.

Molecular Properties

Compound Name2-bromo-6-(4-methylpentoxy)benzonitrile
PubChem CID114881587
Molecular FormulaC13H16BrNO
Molecular Weight282.18 g/mol
Exact Mass281.04
IUPAC Name2-bromo-6-(4-methylpentoxy)benzonitrile
SMILESCC(C)CCCOc1cccc(Br)c1C#N
InChIInChI=1S/C13H16BrNO/c1-10(2)5-4-8-16-13-7-3-6-12(14)11(13)9-15/h3,6-7,10H,4-5,8H2,1-2H3
InChIKeyAAIFFQAOMXDLJV-UHFFFAOYSA-N
XLogP4.14
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.18
LogP ≤ 54.14
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-6-(4-methylpentoxy)phenyl]methanamine
CID 114879902
2-bromo-6-(3-methoxy-3-methylbutoxy)benzonitrile
CID 106665631
2-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289722
1,2-dimethyl-3-(4-methylpentoxy)benzene
CID 103432295
1-(4-methylpentoxy)naphthalene
CID 83168126
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-6-(2-bromophenoxy)benzonitrile
CID 114881565
2,6-dibromobenzonitrile
CID 12683209
1-chloro-2-(4-methylpentoxy)benzene
CID 59060951
3-butoxybenzene-1,2-dicarbonitrile
CID 18469841
3,5-dibromo-4-(6-methylheptoxy)benzonitrile
CID 165360463
3-[2-(4-methylpentoxy)ethoxy]benzonitrile
CID 43289724

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-methylpentoxy)benzonitrile?
The IUPAC name of 2-bromo-6-(4-methylpentoxy)benzonitrile (CID 114881587) is 2-bromo-6-(4-methylpentoxy)benzonitrile.
What is the SMILES notation for 2-bromo-6-(4-methylpentoxy)benzonitrile?
The canonical SMILES for 2-bromo-6-(4-methylpentoxy)benzonitrile is CC(C)CCCOc1cccc(Br)c1C#N.
What is the InChIKey of 2-bromo-6-(4-methylpentoxy)benzonitrile?
The InChIKey is AAIFFQAOMXDLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO/c1-10(2)5-4-8-16-13-7-3-6-12(14)11(13)9-15/h3,6-7,10H,4-5,8H2,1-2H3.
What are the key properties of 2-bromo-6-(4-methylpentoxy)benzonitrile?
2-bromo-6-(4-methylpentoxy)benzonitrile has a molecular weight of 282.18 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-methylpentoxy)benzonitrile is sourced from PubChem (CID 114881587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).