N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide

C17H17ClN2O4 — CID 5067324

IUPACN-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide
SMILESCCC(C)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H17ClN2O4/c1-3-10(2)11-4-7-16(21)15(8-11)19-17(22)13-6-5-12(20(23)24)9-14(13)18/h4-10,21H,3H2,1-2H3,(H,19,22)
InChIKeyQPWFFCUJRRBXGK-UHFFFAOYSA-N
MW348.79 g/mol
LogP4.72
Rot. Bonds5

About N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide

N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide (PubChem CID 5067324) has the molecular formula C17H17ClN2O4 and a molecular weight of 348.79 g/mol. Its IUPAC name is N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide
PubChem CID5067324
Molecular FormulaC17H17ClN2O4
Molecular Weight348.79 g/mol
Exact Mass348.09
IUPAC NameN-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide
SMILESCCC(C)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1
InChIInChI=1S/C17H17ClN2O4/c1-3-10(2)11-4-7-16(21)15(8-11)19-17(22)13-6-5-12(20(23)24)9-14(13)18/h4-10,21H,3H2,1-2H3,(H,19,22)
InChIKeyQPWFFCUJRRBXGK-UHFFFAOYSA-N
XLogP4.72
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-hydroxy-5-nitrophenyl)-4-nitrobenzamide
CID 17342396
2-chloro-N-(2-hydroxy-5-nitrophenyl)-4-methylbenzamide
CID 106509889
N-[[5-[(2S)-butan-2-yl]-2-hydroxyphenyl]carbamothioyl]-2,4-dichlorobenzamide
CID 1227248
N-[4-[[(2S)-butan-2-yl]sulfamoyl]phenyl]-2-chloro-4-nitrobenzamide
CID 1306199
2-chloro-N-[4-[(1R)-1-hydroxyethyl]phenyl]-4-nitrobenzamide
CID 100803493
2-chloro-N-(2-ethylbutyl)-4-nitrobenzamide
CID 113232033
2-chloro-4-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]benzamide
CID 46441304
N-(2-acetylphenyl)-2-chloro-4-nitrobenzamide
CID 8749599
5-bromo-2-chloro-N-(2-hydroxy-5-nitrophenyl)benzamide
CID 103863256
2-chloro-N-(2-hydroxy-5-methoxyphenyl)-5-nitrobenzamide
CID 165355321
2-chloro-4-nitro-N-[2-(propylcarbamoyl)phenyl]benzamide
CID 8750879
2-chloro-N-[(1S)-1-(4-methylphenyl)ethyl]-4-nitrobenzamide
CID 95943564

Frequently Asked Questions

What is the IUPAC name of N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide?
The IUPAC name of N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide (CID 5067324) is N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide is CCC(C)c1ccc(O)c(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)c1.
What is the InChIKey of N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide?
The InChIKey is QPWFFCUJRRBXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O4/c1-3-10(2)11-4-7-16(21)15(8-11)19-17(22)13-6-5-12(20(23)24)9-14(13)18/h4-10,21H,3H2,1-2H3,(H,19,22).
What are the key properties of N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide?
N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide has a molecular weight of 348.79 g/mol, XLogP of 4.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-butan-2-yl-2-hydroxyphenyl)-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 5067324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).