3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide

C14H10Br2N2O3 — CID 107640528

IUPAC3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
SMILESCc1c(Br)cccc1NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Br2N2O3/c1-8-12(16)3-2-4-13(8)17-14(19)9-5-10(15)7-11(6-9)18(20)21/h2-7H,1H3,(H,17,19)
InChIKeyJQIUNAPJATYSGF-UHFFFAOYSA-N
MW414.05 g/mol
LogP4.68
Rot. Bonds3

About 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide

3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide (PubChem CID 107640528) has the molecular formula C14H10Br2N2O3 and a molecular weight of 414.05 g/mol. Its IUPAC name is 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
PubChem CID107640528
Molecular FormulaC14H10Br2N2O3
Molecular Weight414.05 g/mol
Exact Mass411.91
IUPAC Name3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide
SMILESCc1c(Br)cccc1NC(=O)c1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C14H10Br2N2O3/c1-8-12(16)3-2-4-13(8)17-14(19)9-5-10(15)7-11(6-9)18(20)21/h2-7H,1H3,(H,17,19)
InChIKeyJQIUNAPJATYSGF-UHFFFAOYSA-N
XLogP4.68
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.05
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

1-N,3-N-bis(2,3-dimethylphenyl)-5-nitrobenzene-1,3-dicarboxamide
CID 3379154
3-bromo-N-[2-(chloromethyl)phenyl]-5-nitrobenzamide
CID 114298353
N-(3-bromo-2-methylphenyl)-3,5-dichlorobenzamide
CID 107640531
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
3-bromo-5-methyl-N-(2-methyl-5-nitrophenyl)benzamide
CID 104852061
3-bromo-N-(3-cyanophenyl)-5-nitrobenzamide
CID 81494856
3-bromo-N-(3-ethynylphenyl)-5-nitrobenzamide
CID 81499843
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024
3-bromo-N-(2,3-dimethylphenyl)-5-methylbenzamide
CID 104851827
N-(3-bromo-2-methylphenyl)-3,5-difluoro-4-(methylamino)benzamide
CID 107631048
3,5-dibromo-N-(2-bromophenyl)benzamide
CID 107972328
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide?
The IUPAC name of 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide (CID 107640528) is 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide.
What is the SMILES notation for 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide?
The canonical SMILES for 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide is Cc1c(Br)cccc1NC(=O)c1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide?
The InChIKey is JQIUNAPJATYSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O3/c1-8-12(16)3-2-4-13(8)17-14(19)9-5-10(15)7-11(6-9)18(20)21/h2-7H,1H3,(H,17,19).
What are the key properties of 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide?
3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide has a molecular weight of 414.05 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(3-bromo-2-methylphenyl)-5-nitrobenzamide is sourced from PubChem (CID 107640528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).