N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide

C17H16ClN3O5 — CID 4628423

IUPACN-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C17H16ClN3O5/c1-3-10(2)11-4-6-12(7-5-11)19-17(22)14-8-13(20(23)24)9-15(16(14)18)21(25)26/h4-10H,3H2,1-2H3,(H,19,22)
InChIKeyVZERMWZDHCJHIH-UHFFFAOYSA-N
MW377.78 g/mol
LogP4.92
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide

N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide (PubChem CID 4628423) has the molecular formula C17H16ClN3O5 and a molecular weight of 377.78 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
PubChem CID4628423
Molecular FormulaC17H16ClN3O5
Molecular Weight377.78 g/mol
Exact Mass377.08
IUPAC NameN-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1
InChIInChI=1S/C17H16ClN3O5/c1-3-10(2)11-4-6-12(7-5-11)19-17(22)14-8-13(20(23)24)9-15(16(14)18)21(25)26/h4-10H,3H2,1-2H3,(H,19,22)
InChIKeyVZERMWZDHCJHIH-UHFFFAOYSA-N
XLogP4.92
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 54.92
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-[4-(acetylsulfamoyl)phenyl]-2-chloro-3,5-dinitrobenzamide
CID 4633767
2-chloro-N-(4-chloro-3-nitrophenyl)-3,5-dinitrobenzamide
CID 4626962
2-chloro-N-(3-chloro-4-methylphenyl)-3,5-dinitrobenzamide
CID 4633443
2-chloro-3,5-dinitro-N-pentan-3-ylbenzamide
CID 3278341
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
N-(4-butan-2-ylphenyl)-2-morpholin-4-yl-5-nitrobenzamide
CID 19629642
2-chloro-3,5-dinitro-N-pyridin-3-ylbenzamide
CID 4633114
N-[4-[(2R)-butan-2-yl]phenyl]-2,5-dichlorobenzamide
CID 966188
propan-2-yl 2-chloro-3,5-dinitrobenzoate
CID 15728260
2-chloro-N-(4,6-dimethylpyrimidin-2-yl)-3,5-dinitrobenzamide
CID 3276114
2-chloro-N-(2-ethyl-6-methylphenyl)-3,5-dinitrobenzamide
CID 4633435
N-[4-[(2S)-butan-2-yl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7303730

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide (CID 4628423) is N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide is CCC(C)c1ccc(NC(=O)c2cc([N+](=O)[O-])cc([N+](=O)[O-])c2Cl)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide?
The InChIKey is VZERMWZDHCJHIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O5/c1-3-10(2)11-4-6-12(7-5-11)19-17(22)14-8-13(20(23)24)9-15(16(14)18)21(25)26/h4-10H,3H2,1-2H3,(H,19,22).
What are the key properties of N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide?
N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide has a molecular weight of 377.78 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-2-chloro-3,5-dinitrobenzamide is sourced from PubChem (CID 4628423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).