(2,4-dibromophenyl) 4-nitrobenzoate

C13H7Br2NO4 — CID 1378798

IUPAC(2,4-dibromophenyl) 4-nitrobenzoate
SMILESO=C(Oc1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H7Br2NO4/c14-9-3-6-12(11(15)7-9)20-13(17)8-1-4-10(5-2-8)16(18)19/h1-7H
InChIKeyNPCGMGPQAPWHFA-UHFFFAOYSA-N
MW401.01 g/mol
LogP4.34
Rot. Bonds3

About (2,4-dibromophenyl) 4-nitrobenzoate

(2,4-dibromophenyl) 4-nitrobenzoate (PubChem CID 1378798) has the molecular formula C13H7Br2NO4 and a molecular weight of 401.01 g/mol. Its IUPAC name is (2,4-dibromophenyl) 4-nitrobenzoate.

Molecular Properties

Compound Name(2,4-dibromophenyl) 4-nitrobenzoate
PubChem CID1378798
Molecular FormulaC13H7Br2NO4
Molecular Weight401.01 g/mol
Exact Mass398.87
IUPAC Name(2,4-dibromophenyl) 4-nitrobenzoate
SMILESO=C(Oc1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H7Br2NO4/c14-9-3-6-12(11(15)7-9)20-13(17)8-1-4-10(5-2-8)16(18)19/h1-7H
InChIKeyNPCGMGPQAPWHFA-UHFFFAOYSA-N
XLogP4.34
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.01
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,4-dibromophenyl) 4-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-bromophenyl) 4-nitrobenzoate
CID 7733538
[3,6,7,10,11-pentakis[(4-nitrobenzoyl)oxy]triphenylen-2-yl] 4-nitrobenzoate
CID 100977901
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
[2-bromo-4-[(Z)-[[2-(4-bromo-2-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6062422
[4-bromo-2-[3-(2-methoxyphenyl)prop-2-enoyl]phenyl] 4-nitrobenzoate
CID 2918180
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
(2,4-dibromophenyl) 4-butoxybenzoate
CID 23011527
bis(2,4-dibromophenyl) carbonate
CID 54492294
5-bromo-2-(2-bromo-4-nitrophenoxy)benzoic acid
CID 107730221
bis(2-bromo-4-fluorophenyl) benzene-1,4-dicarboxylate
CID 91742491
2-chloro-1-(2,4-dibromophenoxy)-4-nitrobenzene
CID 5161397
4-(2,4-dibromophenoxy)-3-nitrobenzoic acid
CID 45444162

Frequently Asked Questions

What is the IUPAC name of (2,4-dibromophenyl) 4-nitrobenzoate?
The IUPAC name of (2,4-dibromophenyl) 4-nitrobenzoate (CID 1378798) is (2,4-dibromophenyl) 4-nitrobenzoate.
What is the SMILES notation for (2,4-dibromophenyl) 4-nitrobenzoate?
The canonical SMILES for (2,4-dibromophenyl) 4-nitrobenzoate is O=C(Oc1ccc(Br)cc1Br)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2,4-dibromophenyl) 4-nitrobenzoate?
The InChIKey is NPCGMGPQAPWHFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Br2NO4/c14-9-3-6-12(11(15)7-9)20-13(17)8-1-4-10(5-2-8)16(18)19/h1-7H.
What are the key properties of (2,4-dibromophenyl) 4-nitrobenzoate?
(2,4-dibromophenyl) 4-nitrobenzoate has a molecular weight of 401.01 g/mol, XLogP of 4.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dibromophenyl) 4-nitrobenzoate is sourced from PubChem (CID 1378798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).