3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide

C14H10Br2N2O3 — CID 82865786

IUPAC3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H10Br2N2O3/c1-8-10(3-2-4-11(8)15)14(19)17-9-5-6-13(18(20)21)12(16)7-9/h2-7H,1H3,(H,17,19)
InChIKeyLIHLAHRRGIRNDQ-UHFFFAOYSA-N
MW414.05 g/mol
LogP4.68
Rot. Bonds3

About 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide

3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide (PubChem CID 82865786) has the molecular formula C14H10Br2N2O3 and a molecular weight of 414.05 g/mol. Its IUPAC name is 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide.

Molecular Properties

Compound Name3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
PubChem CID82865786
Molecular FormulaC14H10Br2N2O3
Molecular Weight414.05 g/mol
Exact Mass411.91
IUPAC Name3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide
SMILESCc1c(Br)cccc1C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C14H10Br2N2O3/c1-8-10(3-2-4-11(8)15)14(19)17-9-5-6-13(18(20)21)12(16)7-9/h2-7H,1H3,(H,17,19)
InChIKeyLIHLAHRRGIRNDQ-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

2-methyl-N-[3-[(2-methyl-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3644824
N-(3-bromophenyl)-2-methyl-3-nitrobenzamide
CID 799056
2-bromo-N-(3-bromo-4-nitrophenyl)pyridine-3-carboxamide
CID 103931944
N-(3,4-dimethylphenyl)-2-methyl-3-nitrobenzamide
CID 5187625
N-[4-bromo-3-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 26864154
3-bromo-N-(4-bromo-3-nitrophenyl)-2-fluorobenzamide
CID 106547604
2-methyl-N-(4-methylphenyl)-3-nitrobenzamide
CID 779960
3-bromo-N-(4-bromo-3,5-dimethylphenyl)-2-methylbenzamide
CID 107575045
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
N-(3-chlorophenyl)-2-methyl-3-nitrobenzamide
CID 803481
3-amino-N-(3-bromo-4-nitrophenyl)benzamide
CID 82864982
N-(6-bromo-3-pyridinyl)-2-methyl-3-nitrobenzamide
CID 103789431

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide?
The IUPAC name of 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide (CID 82865786) is 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide.
What is the SMILES notation for 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide?
The canonical SMILES for 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide is Cc1c(Br)cccc1C(=O)Nc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide?
The InChIKey is LIHLAHRRGIRNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Br2N2O3/c1-8-10(3-2-4-11(8)15)14(19)17-9-5-6-13(18(20)21)12(16)7-9/h2-7H,1H3,(H,17,19).
What are the key properties of 3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide?
3-bromo-N-(3-bromo-4-nitrophenyl)-2-methylbenzamide 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-4-nitrophenyl)-2-methylbenzamide is sourced from PubChem (CID 82865786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).