4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide

C14H10BrN3O5 — CID 26575484

IUPAC4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O5/c1-8-2-4-10(7-12(8)17(20)21)16-14(19)9-3-5-11(15)13(6-9)18(22)23/h2-7H,1H3,(H,16,19)
InChIKeyWFQLMHGGVQTZNY-UHFFFAOYSA-N
MW380.15 g/mol
LogP3.83
Rot. Bonds4

About 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide

4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide (PubChem CID 26575484) has the molecular formula C14H10BrN3O5 and a molecular weight of 380.15 g/mol. Its IUPAC name is 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
PubChem CID26575484
Molecular FormulaC14H10BrN3O5
Molecular Weight380.15 g/mol
Exact Mass378.98
IUPAC Name4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide
SMILESCc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10BrN3O5/c1-8-2-4-10(7-12(8)17(20)21)16-14(19)9-3-5-11(15)13(6-9)18(22)23/h2-7H,1H3,(H,16,19)
InChIKeyWFQLMHGGVQTZNY-UHFFFAOYSA-N
XLogP3.83
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.15
LogP ≤ 53.83
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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Related Compounds

4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185
4-bromo-N-(3-methylphenyl)-3-nitrobenzamide
CID 8713916
N-(3,5-dimethylphenyl)-4-methyl-3-nitrobenzamide
CID 779436
4-acetamido-N-(4-methyl-3-nitrophenyl)benzamide
CID 78783914
4-bromo-N-(4-carbamoylphenyl)-3-nitrobenzamide
CID 26636179
N-(4-chlorophenyl)-4-methyl-3-nitrobenzamide
CID 711327
4-bromo-3-nitro-N-(4-propan-2-ylphenyl)benzamide
CID 7761382
4-methyl-N-[4-[[4-[(4-methyl-3-nitrobenzoyl)amino]phenyl]methyl]phenyl]-3-nitrobenzamide
CID 3443089
4-[(4-methyl-3-nitrobenzoyl)amino]benzenesulfonic acid
CID 3019589
3-benzamido-4-methyl-N-(4-methyl-3-nitrophenyl)benzamide
CID 55633368
N-(4-bromo-3-nitrophenyl)-4-fluoro-2-methylbenzamide
CID 115883996
4-(bromomethyl)-N-(4-methyl-3-nitrophenyl)-3-(trifluoromethyl)benzamide
CID 146622032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide?
The IUPAC name of 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide (CID 26575484) is 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide.
What is the SMILES notation for 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide?
The canonical SMILES for 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide is Cc1ccc(NC(=O)c2ccc(Br)c([N+](=O)[O-])c2)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide?
The InChIKey is WFQLMHGGVQTZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN3O5/c1-8-2-4-10(7-12(8)17(20)21)16-14(19)9-3-5-11(15)13(6-9)18(22)23/h2-7H,1H3,(H,16,19).
What are the key properties of 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide?
4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide has a molecular weight of 380.15 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(4-methyl-3-nitrophenyl)-3-nitrobenzamide is sourced from PubChem (CID 26575484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).