3,5-dibromo-4-(6-methylheptoxy)benzonitrile

C15H19Br2NO — CID 165360463

IUPAC3,5-dibromo-4-(6-methylheptoxy)benzonitrile
SMILESCC(C)CCCCCOc1c(Br)cc(C#N)cc1Br
InChIInChI=1S/C15H19Br2NO/c1-11(2)6-4-3-5-7-19-15-13(16)8-12(10-18)9-14(15)17/h8-9,11H,3-7H2,1-2H3
InChIKeyHLSPLHBMMHDJGI-UHFFFAOYSA-N
MW389.13 g/mol
LogP5.68
Rot. Bonds7

About 3,5-dibromo-4-(6-methylheptoxy)benzonitrile

3,5-dibromo-4-(6-methylheptoxy)benzonitrile (PubChem CID 165360463) has the molecular formula C15H19Br2NO and a molecular weight of 389.13 g/mol. Its IUPAC name is 3,5-dibromo-4-(6-methylheptoxy)benzonitrile.

Molecular Properties

Compound Name3,5-dibromo-4-(6-methylheptoxy)benzonitrile
PubChem CID165360463
Molecular FormulaC15H19Br2NO
Molecular Weight389.13 g/mol
Exact Mass386.98
IUPAC Name3,5-dibromo-4-(6-methylheptoxy)benzonitrile
SMILESCC(C)CCCCCOc1c(Br)cc(C#N)cc1Br
InChIInChI=1S/C15H19Br2NO/c1-11(2)6-4-3-5-7-19-15-13(16)8-12(10-18)9-14(15)17/h8-9,11H,3-7H2,1-2H3
InChIKeyHLSPLHBMMHDJGI-UHFFFAOYSA-N
XLogP5.68
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.13
LogP ≤ 55.68
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

3-bromo-5-methoxy-4-pentoxybenzonitrile
CID 22682982
2-bromo-4-(4-methylpentoxy)benzonitrile
CID 107276960
2-bromo-6-(4-methylpentoxy)benzonitrile
CID 114881587
2-(2,6-dibromo-4-cyanophenoxy)acetic acid
CID 18317846
3-bromo-4-octoxybenzonitrile
CID 82797429
4-(6-hydroxyhexoxy)-3,5-dimethylbenzonitrile
CID 103867927
3-ethoxy-5-iodo-4-(3-methylbutoxy)benzonitrile
CID 2976167
4-[2,6-dibromo-4-[(2-methylpropylamino)methyl]phenoxy]butanenitrile
CID 107743953
bis(6-methylheptyl) 4-bromo-5-chlorobenzene-1,2-dicarboxylate
CID 23502222
3-bromo-5-(6-methylheptan-2-ylamino)benzonitrile
CID 102815675
3,5-dibromo-4-(3-methylbutoxy)benzoic acid
CID 107738445
5-(4-cyano-2,6-dimethylphenoxy)pentane-1-sulfonyl chloride
CID 65471384

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-(6-methylheptoxy)benzonitrile?
The IUPAC name of 3,5-dibromo-4-(6-methylheptoxy)benzonitrile (CID 165360463) is 3,5-dibromo-4-(6-methylheptoxy)benzonitrile.
What is the SMILES notation for 3,5-dibromo-4-(6-methylheptoxy)benzonitrile?
The canonical SMILES for 3,5-dibromo-4-(6-methylheptoxy)benzonitrile is CC(C)CCCCCOc1c(Br)cc(C#N)cc1Br.
What is the InChIKey of 3,5-dibromo-4-(6-methylheptoxy)benzonitrile?
The InChIKey is HLSPLHBMMHDJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO/c1-11(2)6-4-3-5-7-19-15-13(16)8-12(10-18)9-14(15)17/h8-9,11H,3-7H2,1-2H3.
What are the key properties of 3,5-dibromo-4-(6-methylheptoxy)benzonitrile?
3,5-dibromo-4-(6-methylheptoxy)benzonitrile has a molecular weight of 389.13 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-(6-methylheptoxy)benzonitrile is sourced from PubChem (CID 165360463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).