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

C19H10Br2N2O2 — CID 118196898

IUPAC(2,4-dibromophenazin-1-yl) benzoate
SMILESO=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)c1ccccc1
InChIInChI=1S/C19H10Br2N2O2/c20-12-10-13(21)18(25-19(24)11-6-2-1-3-7-11)17-16(12)22-14-8-4-5-9-15(14)23-17/h1-10H
InChIKeyITJNKQBRBFKUGC-UHFFFAOYSA-N
MW458.11 g/mol
LogP5.53
Rot. Bonds2

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

(2,4-dibromophenazin-1-yl) benzoate (PubChem CID 118196898) has the molecular formula C19H10Br2N2O2 and a molecular weight of 458.11 g/mol. Its IUPAC name is (2,4-dibromophenazin-1-yl) benzoate.

Molecular Properties

Compound Name(2,4-dibromophenazin-1-yl) benzoate
PubChem CID118196898
Molecular FormulaC19H10Br2N2O2
Molecular Weight458.11 g/mol
Exact Mass455.91
IUPAC Name(2,4-dibromophenazin-1-yl) benzoate
SMILESO=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)c1ccccc1
InChIInChI=1S/C19H10Br2N2O2/c20-12-10-13(21)18(25-19(24)11-6-2-1-3-7-11)17-16(12)22-14-8-4-5-9-15(14)23-17/h1-10H
InChIKeyITJNKQBRBFKUGC-UHFFFAOYSA-N
XLogP5.53
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.11
LogP ≤ 55.53
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) naphthalene-2-carboxylate
CID 118201244
(2,3-dibromophenazin-1-yl) benzoate
CID 118197066
(2,4-dibromophenazin-1-yl) N,N-dimethylcarbamate
CID 118201271
(2,4-dibromophenazin-1-yl) 2,2,2-trichloroacetate
CID 118201301
(2,4-dibromophenazin-1-yl) butanoate
CID 118201299
(2,4,6-tribromophenyl) benzoate
CID 13070430
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
(2,6-dibromo-4-propan-2-ylphenyl) benzoate
CID 166101153
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
[2,6-dibromo-4-[2-(3,5-dibromo-4-methoxyphenyl)propan-2-yl]phenyl] benzoate
CID 58805686
1,4-dibromophenazine
CID 121006625
(2,3,4,5,6-pentachlorophenyl) benzoate
CID 5088256

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenazin-1-yl) benzoate?
The IUPAC name of (2,4-dibromophenazin-1-yl) benzoate (CID 118196898) is (2,4-dibromophenazin-1-yl) benzoate.
What is the SMILES notation for (2,4-dibromophenazin-1-yl) benzoate?
The canonical SMILES for (2,4-dibromophenazin-1-yl) benzoate is O=C(Oc1c(Br)cc(Br)c2nc3ccccc3nc12)c1ccccc1.
What is the InChIKey of (2,4-dibromophenazin-1-yl) benzoate?
The InChIKey is ITJNKQBRBFKUGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10Br2N2O2/c20-12-10-13(21)18(25-19(24)11-6-2-1-3-7-11)17-16(12)22-14-8-4-5-9-15(14)23-17/h1-10H.
What are the key properties of (2,4-dibromophenazin-1-yl) benzoate?
(2,4-dibromophenazin-1-yl) benzoate has a molecular weight of 458.11 g/mol, XLogP of 5.53, 2 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) benzoate is sourced from PubChem (CID 118196898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).