(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid

C10H9BrCl2O2 — CID 142316561

IUPAC(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)/C=C(\Cl)CCC\C=C\1Cl
InChIInChI=1S/C10H9BrCl2O2/c11-7-5-6(12)3-1-2-4-8(13)9(7)10(14)15/h4-5H,1-3H2,(H,14,15)/b6-5-,8-4-,9-7-
InChIKeyIQZCBWQEESFDKY-AKJLZANWSA-N
MW311.99 g/mol
LogP4.15
Rot. Bonds1

About (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid

(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid (PubChem CID 142316561) has the molecular formula C10H9BrCl2O2 and a molecular weight of 311.99 g/mol. Its IUPAC name is (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid.

Molecular Properties

Compound Name(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid
PubChem CID142316561
Molecular FormulaC10H9BrCl2O2
Molecular Weight311.99 g/mol
Exact Mass309.92
IUPAC Name(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid
SMILESO=C(O)C1=C(Br)/C=C(\Cl)CCC\C=C\1Cl
InChIInChI=1S/C10H9BrCl2O2/c11-7-5-6(12)3-1-2-4-8(13)9(7)10(14)15/h4-5H,1-3H2,(H,14,15)/b6-5-,8-4-,9-7-
InChIKeyIQZCBWQEESFDKY-AKJLZANWSA-N
XLogP4.15
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.99
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid?
The IUPAC name of (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid (CID 142316561) is (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid.
What is the SMILES notation for (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid?
The canonical SMILES for (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid is O=C(O)C1=C(Br)/C=C(\Cl)CCC\C=C\1Cl.
What is the InChIKey of (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid?
The InChIKey is IQZCBWQEESFDKY-AKJLZANWSA-N. The full InChI is InChI=1S/C10H9BrCl2O2/c11-7-5-6(12)3-1-2-4-8(13)9(7)10(14)15/h4-5H,1-3H2,(H,14,15)/b6-5-,8-4-,9-7-.
What are the key properties of (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid?
(1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid has a molecular weight of 311.99 g/mol, XLogP of 4.15, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E,8Z)-2-bromo-4,9-dichlorocyclonona-1,3,8-triene-1-carboxylic acid is sourced from PubChem (CID 142316561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).