2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide

C16H14ClN3O5 — CID 4633435

IUPAC2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C16H14ClN3O5/c1-3-10-6-4-5-9(2)15(10)18-16(21)12-7-11(19(22)23)8-13(14(12)17)20(24)25/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeySXLKXDFEUUSPPH-UHFFFAOYSA-N
MW363.76 g/mol
LogP4.28
Rot. Bonds5

About 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide

2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide (PubChem CID 4633435) has the molecular formula C16H14ClN3O5 and a molecular weight of 363.76 g/mol. Its IUPAC name is 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
PubChem CID4633435
Molecular FormulaC16H14ClN3O5
Molecular Weight363.76 g/mol
Exact Mass363.06
IUPAC Name2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
SMILESCCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl
InChIInChI=1S/C16H14ClN3O5/c1-3-10-6-4-5-9(2)15(10)18-16(21)12-7-11(19(22)23)8-13(14(12)17)20(24)25/h4-8H,3H2,1-2H3,(H,18,21)
InChIKeySXLKXDFEUUSPPH-UHFFFAOYSA-N
XLogP4.28
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.76
LogP ≤ 54.28
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

2-chloro-N-(2-methyl-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4633766
N-(2-ethyl-6-methylphenyl)-3-methyl-4-nitrobenzamide
CID 924495
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
N-(2-ethyl-6-methylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 4028000
N-(4-bromo-2-methylphenyl)-2-chloro-3,5-dinitrobenzamide
CID 4633258
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
N-(2-ethyl-6-methylphenyl)-3-methylsulfonyl-5-nitrobenzamide
CID 47076563
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2700954
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
N-(2-ethyl-6-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 4548648
2,4-dichloro-N-(2-ethyl-6-methylphenyl)benzamide
CID 779360

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide?
The IUPAC name of 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide (CID 4633435) is 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide.
What is the SMILES notation for 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide?
The canonical SMILES for 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide is CCc1cccc(C)c1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1Cl.
What is the InChIKey of 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide?
The InChIKey is SXLKXDFEUUSPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5/c1-3-10-6-4-5-9(2)15(10)18-16(21)12-7-11(19(22)23)8-13(14(12)17)20(24)25/h4-8H,3H2,1-2H3,(H,18,21).
What are the key properties of 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide?
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide has a molecular weight of 363.76 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide is sourced from PubChem (CID 4633435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).