N-(4-bromophenyl)-3,5-dinitrobenzamide

C13H8BrN3O5 — CID 2831821

IUPACN-(4-bromophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O5/c14-9-1-3-10(4-2-9)15-13(18)8-5-11(16(19)20)7-12(6-8)17(21)22/h1-7H,(H,15,18)
InChIKeyCQCPYARFOSCAGX-UHFFFAOYSA-N
MW366.13 g/mol
LogP3.52
Rot. Bonds4

About N-(4-bromophenyl)-3,5-dinitrobenzamide

N-(4-bromophenyl)-3,5-dinitrobenzamide (PubChem CID 2831821) has the molecular formula C13H8BrN3O5 and a molecular weight of 366.13 g/mol. Its IUPAC name is N-(4-bromophenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-3,5-dinitrobenzamide
PubChem CID2831821
Molecular FormulaC13H8BrN3O5
Molecular Weight366.13 g/mol
Exact Mass364.96
IUPAC NameN-(4-bromophenyl)-3,5-dinitrobenzamide
SMILESO=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C13H8BrN3O5/c14-9-1-3-10(4-2-9)15-13(18)8-5-11(16(19)20)7-12(6-8)17(21)22/h1-7H,(H,15,18)
InChIKeyCQCPYARFOSCAGX-UHFFFAOYSA-N
XLogP3.52
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.13
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-3,5-dinitrobenzamide?
The IUPAC name of N-(4-bromophenyl)-3,5-dinitrobenzamide (CID 2831821) is N-(4-bromophenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-bromophenyl)-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-bromophenyl)-3,5-dinitrobenzamide is O=C(Nc1ccc(Br)cc1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-(4-bromophenyl)-3,5-dinitrobenzamide?
The InChIKey is CQCPYARFOSCAGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrN3O5/c14-9-1-3-10(4-2-9)15-13(18)8-5-11(16(19)20)7-12(6-8)17(21)22/h1-7H,(H,15,18).
What are the key properties of N-(4-bromophenyl)-3,5-dinitrobenzamide?
N-(4-bromophenyl)-3,5-dinitrobenzamide has a molecular weight of 366.13 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 2831821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).