N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide

C14H9BrClN3O5 — CID 17256775

IUPACN-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrClN3O5/c1-7-10(5-9(18(21)22)6-13(7)19(23)24)14(20)17-8-2-3-11(15)12(16)4-8/h2-6H,1H3,(H,17,20)
InChIKeyUDNZIBLNCHTIDT-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.48
Rot. Bonds4

About N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide

N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide (PubChem CID 17256775) has the molecular formula C14H9BrClN3O5 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
PubChem CID17256775
Molecular FormulaC14H9BrClN3O5
Molecular Weight414.60 g/mol
Exact Mass412.94
IUPAC NameN-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide
SMILESCc1c(C(=O)Nc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C14H9BrClN3O5/c1-7-10(5-9(18(21)22)6-13(7)19(23)24)14(20)17-8-2-3-11(15)12(16)4-8/h2-6H,1H3,(H,17,20)
InChIKeyUDNZIBLNCHTIDT-UHFFFAOYSA-N
XLogP4.48
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.60
LogP ≤ 54.48
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

N-(3,4-dimethylphenyl)-2-methyl-3,5-dinitrobenzamide
CID 4630159
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
N-(4-bromo-3-chlorophenyl)-2-hydroxy-3-nitrobenzamide
CID 107613195
N-(4-bromo-3-chlorophenyl)-2-fluoro-5-nitrobenzamide
CID 103824688
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
2-methyl-N-(4-methylsulfanylphenyl)-3,5-dinitrobenzamide
CID 42369778
N-(4-bromo-3-chlorophenyl)-3-chloro-4-nitrobenzamide
CID 107619731
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
N-(3-chloro-4-methylphenyl)-2-methyl-3-nitrobenzamide
CID 710986
2-amino-N-(3-chloro-4-nitrophenyl)-5-methylbenzamide
CID 82865772
5-bromo-N-(3-chloro-4-nitrophenyl)-2-methylbenzamide
CID 79012178
4-bromo-N-(3-chloro-4-methylphenyl)-3-nitrobenzamide
CID 26087185

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide?
The IUPAC name of N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide (CID 17256775) is N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide is Cc1c(C(=O)Nc2ccc(Br)c(Cl)c2)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide?
The InChIKey is UDNZIBLNCHTIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O5/c1-7-10(5-9(18(21)22)6-13(7)19(23)24)14(20)17-8-2-3-11(15)12(16)4-8/h2-6H,1H3,(H,17,20).
What are the key properties of N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide?
N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide has a molecular weight of 414.60 g/mol, XLogP of 4.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-chlorophenyl)-2-methyl-3,5-dinitrobenzamide is sourced from PubChem (CID 17256775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).