(4-nitrophenyl) 2-bromobenzoate

C13H8BrNO4 — CID 532492

IUPAC(4-nitrophenyl) 2-bromobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C13H8BrNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H
InChIKeyGMZLSLUTABHXMQ-UHFFFAOYSA-N
MW322.11 g/mol
LogP3.58
Rot. Bonds3

About (4-nitrophenyl) 2-bromobenzoate

(4-nitrophenyl) 2-bromobenzoate (PubChem CID 532492) has the molecular formula C13H8BrNO4 and a molecular weight of 322.11 g/mol. Its IUPAC name is (4-nitrophenyl) 2-bromobenzoate.

Molecular Properties

Compound Name(4-nitrophenyl) 2-bromobenzoate
PubChem CID532492
Molecular FormulaC13H8BrNO4
Molecular Weight322.11 g/mol
Exact Mass320.96
IUPAC Name(4-nitrophenyl) 2-bromobenzoate
SMILESO=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1Br
InChIInChI=1S/C13H8BrNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H
InChIKeyGMZLSLUTABHXMQ-UHFFFAOYSA-N
XLogP3.58
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.11
LogP ≤ 53.58
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 (4-nitrophenyl) 2-bromobenzoate 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

1-O-(4-nitrophenyl) 2-O-phosphanyl benzene-1,2-dicarboxylate
CID 174914751
1-(2-bromophenyl)-2-(4-nitrophenoxy)ethanone
CID 60625570
(4-iodophenyl) 2-bromobenzoate
CID 7924344
(4-nitrophenyl) 9H-carbazole-4-carboxylate
CID 174494488
(4-benzoylphenyl) 4-nitrobenzoate
CID 2678928
(4-nitrophenyl) 4-phenylbenzoate
CID 788881
(2-bromophenyl) 4-nitrobenzoate
CID 7733538
(4-nitrophenyl) 2-(2,2-dicyanoethenylamino)benzoate
CID 168541495
guanidine;(4-nitrophenyl) benzoate
CID 68771606
(4-nitrophenyl) 3-bromo-4-methylbenzoate
CID 23011071
(3,4-dichlorophenyl) 2-bromobenzoate
CID 532491
[4-[(Z)-[4-[(2-bromobenzoyl)amino]butanoylhydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 6127919

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) 2-bromobenzoate?
The IUPAC name of (4-nitrophenyl) 2-bromobenzoate (CID 532492) is (4-nitrophenyl) 2-bromobenzoate.
What is the SMILES notation for (4-nitrophenyl) 2-bromobenzoate?
The canonical SMILES for (4-nitrophenyl) 2-bromobenzoate is O=C(Oc1ccc([N+](=O)[O-])cc1)c1ccccc1Br.
What is the InChIKey of (4-nitrophenyl) 2-bromobenzoate?
The InChIKey is GMZLSLUTABHXMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrNO4/c14-12-4-2-1-3-11(12)13(16)19-10-7-5-9(6-8-10)15(17)18/h1-8H.
What are the key properties of (4-nitrophenyl) 2-bromobenzoate?
(4-nitrophenyl) 2-bromobenzoate has a molecular weight of 322.11 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) 2-bromobenzoate is sourced from PubChem (CID 532492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).