(2,6-dibromo-4-cyanophenyl) octanoate

C15H17Br2NO2 — CID 15533

IUPAC(2,6-dibromo-4-cyanophenyl) octanoate
SMILESCCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
InChIInChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
InChIKeyDQKWXTIYGWPGOO-UHFFFAOYSA-N
MW403.11 g/mol
LogP5.35
Rot. Bonds7

About (2,6-dibromo-4-cyanophenyl) octanoate

(2,6-dibromo-4-cyanophenyl) octanoate (PubChem CID 15533) has the molecular formula C15H17Br2NO2 and a molecular weight of 403.11 g/mol. Its IUPAC name is (2,6-dibromo-4-cyanophenyl) octanoate.

Molecular Properties

Compound Name(2,6-dibromo-4-cyanophenyl) octanoate
PubChem CID15533
Molecular FormulaC15H17Br2NO2
Molecular Weight403.11 g/mol
Exact Mass400.96
IUPAC Name(2,6-dibromo-4-cyanophenyl) octanoate
SMILESCCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br
InChIInChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3
InChIKeyDQKWXTIYGWPGOO-UHFFFAOYSA-N
XLogP5.35
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.11
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Bromoxynil heptanoate
CID 62119
Bromoxynil butyrate
CID 62526
2-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]acetic Acid
CID 10135986
2-[3,5-Dibromo-4-(hexyloxy)phenyl]acetic acid
CID 11153607
3-[3,5-dibromo-4-(cyclohexylmethoxy)phenyl]propanoic Acid
CID 11247142
3-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]propanoic Acid
CID 11281247
3-[3,5-Dibromo-4-(hexyloxy)phenyl]propanoic acid
CID 11350323
2-[3,5-dibromo-4-(2-ethylbutoxy)phenyl]acetic Acid
CID 11463526
2-(3,5-Dibromo-4-butoxyphenyl)acetic acid
CID 9925361
2-[3,5-dibromo-4-(3-methylbutoxy)phenyl]acetic Acid
CID 11164881
2-[3,5-Dibromo-4-(pentyloxy)phenyl]acetic acid
CID 11291923
3-[3,5-dibromo-4-(3-methylbutoxy)phenyl]propanoic Acid
CID 11395277

Frequently Asked Questions

What is the IUPAC name of (2,6-dibromo-4-cyanophenyl) octanoate?
The IUPAC name of (2,6-dibromo-4-cyanophenyl) octanoate (CID 15533) is (2,6-dibromo-4-cyanophenyl) octanoate.
What is the SMILES notation for (2,6-dibromo-4-cyanophenyl) octanoate?
The canonical SMILES for (2,6-dibromo-4-cyanophenyl) octanoate is CCCCCCCC(=O)Oc1c(Br)cc(C#N)cc1Br.
What is the InChIKey of (2,6-dibromo-4-cyanophenyl) octanoate?
The InChIKey is DQKWXTIYGWPGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Br2NO2/c1-2-3-4-5-6-7-14(19)20-15-12(16)8-11(10-18)9-13(15)17/h8-9H,2-7H2,1H3.
What are the key properties of (2,6-dibromo-4-cyanophenyl) octanoate?
(2,6-dibromo-4-cyanophenyl) octanoate has a molecular weight of 403.11 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dibromo-4-cyanophenyl) octanoate is sourced from PubChem (CID 15533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).