(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate

C14H5Br2Cl3N2O2 — CID 118201301

IUPAC(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate
SMILESO=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)C(Cl)(Cl)Cl
InChIInChI=1S/C14H5Br2Cl3N2O2/c15-6-5-7(16)12(23-13(22)14(17,18)19)11-10(6)20-8-3-1-2-4-9(8)21-11/h1-5H
InChIKeyLWMWOISAKUMTTQ-UHFFFAOYSA-N
MW499.37 g/mol
LogP5.58
Rot. Bonds1

About (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate

(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate (PubChem CID 118201301) has the molecular formula C14H5Br2Cl3N2O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate.

Molecular Properties

Compound Name(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate
PubChem CID118201301
Molecular FormulaC14H5Br2Cl3N2O2
Molecular Weight499.37 g/mol
Exact Mass495.78
IUPAC Name(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate
SMILESO=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)C(Cl)(Cl)Cl
InChIInChI=1S/C14H5Br2Cl3N2O2/c15-6-5-7(16)12(23-13(22)14(17,18)19)11-10(6)20-8-3-1-2-4-9(8)21-11/h1-5H
InChIKeyLWMWOISAKUMTTQ-UHFFFAOYSA-N
XLogP5.58
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.37
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2,4-dibromophenazin-1-yl) N,N-dimethylcarbamate
CID 118201271
(2,4-dibromophenazin-1-yl) butanoate
CID 118201299
(2,4-dibromophenazin-1-yl) naphthalene-2-carboxylate
CID 118201244
(2,3-dibromophenazin-1-yl) benzoate
CID 118197066
4-bromo-2-chlorophenazin-1-ol
CID 137126057
1,4-dibromophenazine
CID 121006625
(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate
CID 158640345
(4-bromo-2-methylphenazin-1-yl) acetate;(4-bromo-2-methylphenazin-1-yl) benzoate;(4-bromo-2-methylphenazin-1-yl) 3-bromobenzoate;(4-bromo-2-methylphenazin-1-yl) butanoate;(4-bromo-2-methylphenazin-1-yl) N,N-dimethylcarbamate;(4-bromo-2-methylphenazin-1-yl) 4-fluorobenzoate;(4-bromo-2-methylphenazin-1-yl) 2-methylpropanoate;(4-bromo-2-methylphenazin-1-yl) propanoate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trichloroacetate;(4-bromo-2-methylphenazin-1-yl) 2,2,2-trifluoroacetate
CID 159748369
(2,4,6-tribromophenyl) benzoate
CID 13070430
benzo[b]phenazine-6,11-dicarboxylic acid
CID 154692279
4-(2,2,2-trichloroacetyl)oxybenzoic acid
CID 89263837

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate?
The IUPAC name of (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate (CID 118201301) is (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate.
What is the SMILES notation for (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate?
The canonical SMILES for (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate is O=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)C(Cl)(Cl)Cl.
What is the InChIKey of (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate?
The InChIKey is LWMWOISAKUMTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H5Br2Cl3N2O2/c15-6-5-7(16)12(23-13(22)14(17,18)19)11-10(6)20-8-3-1-2-4-9(8)21-11/h1-5H.
What are the key properties of (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate?
(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate has a molecular weight of 499.37 g/mol, XLogP of 5.58, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate is sourced from PubChem (CID 118201301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).