4-bromo-N-(2-nitrophenyl)benzamide

C26H18Br2N4O6 — CID 139086571

IUPAC4-bromo-N-(2-nitrophenyl)benzamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/2C13H9BrN2O3/c2*14-10-7-5-9(6-8-10)13(17)15-11-3-1-2-4-12(11)16(18)19/h2*1-8H,(H,15,17)
InChIKeyDNGNMZQSHSIIJL-UHFFFAOYSA-N
MW642.26 g/mol
LogP7.22
Rot. Bonds6

About 4-bromo-N-(2-nitrophenyl)benzamide

4-bromo-N-(2-nitrophenyl)benzamide (PubChem CID 139086571) has the molecular formula C26H18Br2N4O6 and a molecular weight of 642.26 g/mol. Its IUPAC name is 4-bromo-N-(2-nitrophenyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(2-nitrophenyl)benzamide
PubChem CID139086571
Molecular FormulaC26H18Br2N4O6
Molecular Weight642.26 g/mol
Exact Mass639.96
IUPAC Name4-bromo-N-(2-nitrophenyl)benzamide
SMILESO=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/2C13H9BrN2O3/c2*14-10-7-5-9(6-8-10)13(17)15-11-3-1-2-4-12(11)16(18)19/h2*1-8H,(H,15,17)
InChIKeyDNGNMZQSHSIIJL-UHFFFAOYSA-N
XLogP7.22
TPSA144.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.26
LogP ≤ 57.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(2-nitrophenyl)benzamide 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

4-bromo-N-[(2-nitrophenyl)carbamothioyl]benzamide
CID 2893880
4-iodo-N-(2-nitrophenyl)benzamide
CID 2889506
4-cyano-N-(2-nitrophenyl)benzamide
CID 103601565
4-bromo-N-[3-[(4-bromobenzoyl)amino]-4-nitrophenyl]benzamide
CID 3458872
4-bromo-N-(4-hydroxy-2-nitrophenyl)benzamide
CID 60954513
3-bromo-5-chloro-N-(2-nitrophenyl)benzamide
CID 107951960
2,4-dibromo-N-(2-nitrophenyl)benzamide
CID 107951959
2-amino-4-bromo-N-(2-nitrophenyl)benzamide
CID 79714381
2-bromo-N-(2-nitrophenyl)pyridine-4-carboxamide
CID 114037408
1-benzamido-3-(2-nitrophenyl)urea
CID 91390180
4-bromo-N-(4-methoxy-2-nitrophenyl)benzamide
CID 2828426
4-(2,5-dioxopyrrolidin-1-yl)-N-(2-nitrophenyl)benzamide
CID 2891364

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-nitrophenyl)benzamide?
The IUPAC name of 4-bromo-N-(2-nitrophenyl)benzamide (CID 139086571) is 4-bromo-N-(2-nitrophenyl)benzamide.
What is the SMILES notation for 4-bromo-N-(2-nitrophenyl)benzamide?
The canonical SMILES for 4-bromo-N-(2-nitrophenyl)benzamide is O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.O=C(Nc1ccccc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(2-nitrophenyl)benzamide?
The InChIKey is DNGNMZQSHSIIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H9BrN2O3/c2*14-10-7-5-9(6-8-10)13(17)15-11-3-1-2-4-12(11)16(18)19/h2*1-8H,(H,15,17).
What are the key properties of 4-bromo-N-(2-nitrophenyl)benzamide?
4-bromo-N-(2-nitrophenyl)benzamide has a molecular weight of 642.26 g/mol, XLogP of 7.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-nitrophenyl)benzamide is sourced from PubChem (CID 139086571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).