N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide

C14H9BrClN3O5 — CID 4633258

IUPACN-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H9BrClN3O5/c1-7-4-8(15)2-3-11(7)17-14(20)10-5-9(18(21)22)6-12(13(10)16)19(23)24/h2-6H,1H3,(H,17,20)
InChIKeyRLDICHORQOCJEE-UHFFFAOYSA-N
MW414.60 g/mol
LogP4.48
Rot. Bonds4

About N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide

N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide (PubChem CID 4633258) has the molecular formula C14H9BrClN3O5 and a molecular weight of 414.60 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
PubChem CID4633258
Molecular FormulaC14H9BrClN3O5
Molecular Weight414.60 g/mol
Exact Mass412.94
IUPAC NameN-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
SMILESCc1cc(Br)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C14H9BrClN3O5/c1-7-4-8(15)2-3-11(7)17-14(20)10-5-9(18(21)22)6-12(13(10)16)19(23)24/h2-6H,1H3,(H,17,20)
InChIKeyRLDICHORQOCJEE-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'}

Analyze N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide 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

2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
5-bromo-N-(4-bromo-2-methylphenyl)-2-chlorobenzamide
CID 3480420
N-(4-bromo-2-methylphenyl)-2-methyl-6-nitrobenzamide
CID 28880206
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
N-(4-bromo-2-methylphenyl)-2-(2,4-dinitroanilino)acetamide
CID 9185550
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
N-(2-bromophenyl)-2-methyl-3,5-dinitrobenzamide
CID 3296693
5-bromo-2-chloro-N-(4-methyl-2-nitrophenyl)benzamide
CID 2886785
N-(4-bromo-2-methylphenyl)-3-fluoro-4-nitrobenzamide
CID 62681982
4-bromo-N-(4-bromo-2-methylphenyl)-2-methylbenzamide
CID 43629933
2-chloro-N-(4-methyl-2-pyridinyl)-3,5-dinitrobenzamide
CID 4629189

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide (CID 4633258) is N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide is Cc1cc(Br)ccc1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide?
The InChIKey is RLDICHORQOCJEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClN3O5/c1-7-4-8(15)2-3-11(7)17-14(20)10-5-9(18(21)22)6-12(13(10)16)19(23)24/h2-6H,1H3,(H,17,20).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide?
N-(4-bromo-2-methylphenyl)-2-chloro-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-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide is sourced from PubChem (CID 4633258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).