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

C16H12Br2N2O2 — CID 118201299

IUPAC(2,4-dibromophenazin-1-yl) butanoate
SMILESCCCC(=O)Oc1c(Br)cc(Br)c2nc3ccccc3nc12
InChIInChI=1S/C16H12Br2N2O2/c1-2-5-13(21)22-16-10(18)8-9(17)14-15(16)20-12-7-4-3-6-11(12)19-14/h3-4,6-8H,2,5H2,1H3
InChIKeyVBKUOEZYYVJJEL-UHFFFAOYSA-N
MW424.09 g/mol
LogP5.01
Rot. Bonds3

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

(2,4-dibromophenazin-1-yl) butanoate (PubChem CID 118201299) has the molecular formula C16H12Br2N2O2 and a molecular weight of 424.09 g/mol. Its IUPAC name is (2,4-dibromophenazin-1-yl) butanoate.

Molecular Properties

Compound Name(2,4-dibromophenazin-1-yl) butanoate
PubChem CID118201299
Molecular FormulaC16H12Br2N2O2
Molecular Weight424.09 g/mol
Exact Mass421.93
IUPAC Name(2,4-dibromophenazin-1-yl) butanoate
SMILESCCCC(=O)Oc1c(Br)cc(Br)c2nc3ccccc3nc12
InChIInChI=1S/C16H12Br2N2O2/c1-2-5-13(21)22-16-10(18)8-9(17)14-15(16)20-12-7-4-3-6-11(12)19-14/h3-4,6-8H,2,5H2,1H3
InChIKeyVBKUOEZYYVJJEL-UHFFFAOYSA-N
XLogP5.01
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.09
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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) N,N-dimethylcarbamate
CID 118201271
(2,4-dibromophenazin-1-yl) benzoate
CID 118196898
(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate
CID 118201301
(2,4-dibromophenazin-1-yl) naphthalene-2-carboxylate
CID 118201244
(6-phenylbenzo[a]phenazin-5-yl) butanoate
CID 3843083
phenyl butanoate
CID 20354
(2,6-dihydroxyphenyl) butanoate
CID 91363565
(4-bromo-2-methylphenazin-1-yl) 2-[2-(5-methoxypentoxy)ethoxy]ethyl carbonate
CID 158640345
alumane;phenyl butanoate
CID 174579212
phenyl butanoate;zirconium
CID 175596905
(2,3-dibromophenazin-1-yl) benzoate
CID 118197066
[2-(2-butanoyloxybenzoyl)phenyl] butanoate
CID 139701045

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenazin-1-yl) butanoate?
The IUPAC name of (2,4-dibromophenazin-1-yl) butanoate (CID 118201299) is (2,4-dibromophenazin-1-yl) butanoate.
What is the SMILES notation for (2,4-dibromophenazin-1-yl) butanoate?
The canonical SMILES for (2,4-dibromophenazin-1-yl) butanoate is CCCC(=O)Oc1c(Br)cc(Br)c2nc3ccccc3nc12.
What is the InChIKey of (2,4-dibromophenazin-1-yl) butanoate?
The InChIKey is VBKUOEZYYVJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Br2N2O2/c1-2-5-13(21)22-16-10(18)8-9(17)14-15(16)20-12-7-4-3-6-11(12)19-14/h3-4,6-8H,2,5H2,1H3.
What are the key properties of (2,4-dibromophenazin-1-yl) butanoate?
(2,4-dibromophenazin-1-yl) butanoate has a molecular weight of 424.09 g/mol, XLogP of 5.01, 3 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) butanoate is sourced from PubChem (CID 118201299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).