4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide

C16H15ClN2O3 — CID 697216

IUPAC4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15ClN2O3/c1-9-6-10(2)15(11(3)7-9)18-16(20)13-5-4-12(17)8-14(13)19(21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyWBFVRWHRQFISDC-UHFFFAOYSA-N
MW318.76 g/mol
LogP4.43
Rot. Bonds3

About 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide

4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide (PubChem CID 697216) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
PubChem CID697216
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
SMILESCc1cc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1
InChIInChI=1S/C16H15ClN2O3/c1-9-6-10(2)15(11(3)7-9)18-16(20)13-5-4-12(17)8-14(13)19(21)22/h4-8H,1-3H3,(H,18,20)
InChIKeyWBFVRWHRQFISDC-UHFFFAOYSA-N
XLogP4.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 54.43
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

4-chloro-N-(2,6-diethylphenyl)-2-nitrobenzamide
CID 3319431
4-chloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)-2-nitrobenzamide
CID 43546422
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
4-chloro-N-(4,5-dimethoxy-2-methylphenyl)-2-nitrobenzamide
CID 26877061
N-(4-hydroxy-2,6-dimethylphenyl)-2,4-dinitrobenzamide
CID 5120392
4-(4-chloro-2-nitrophenoxy)-3-methoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 26085838
3-methyl-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 4255599
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
4-chloro-2-nitro-N-propan-2-ylbenzamide
CID 789174
2-(4-chloro-N-methyl-2-nitroanilino)-N-(2,4,6-trimethylphenyl)acetamide
CID 9185746
4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
CID 108745100
methyl 2-[(4-chloro-2-nitrobenzoyl)amino]-2-methylpropanoate
CID 43074434

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The IUPAC name of 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide (CID 697216) is 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide.
What is the SMILES notation for 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The canonical SMILES for 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide is Cc1cc(C)c(NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])c(C)c1.
What is the InChIKey of 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
The InChIKey is WBFVRWHRQFISDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-9-6-10(2)15(11(3)7-9)18-16(20)13-5-4-12(17)8-14(13)19(21)22/h4-8H,1-3H3,(H,18,20).
What are the key properties of 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide?
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide has a molecular weight of 318.76 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide is sourced from PubChem (CID 697216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).