N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide

C16H14ClN3O4 — CID 885237

IUPACN-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide
SMILESCC(=O)N(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H14ClN3O4/c1-10(21)19(2)12-5-3-11(4-6-12)18-16(22)14-8-7-13(20(23)24)9-15(14)17/h3-9H,1-2H3,(H,18,22)
InChIKeyRMOXOSGPUZQDFU-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.48
Rot. Bonds4

About N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide

N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide (PubChem CID 885237) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide
PubChem CID885237
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC NameN-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide
SMILESCC(=O)N(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C16H14ClN3O4/c1-10(21)19(2)12-5-3-11(4-6-12)18-16(22)14-8-7-13(20(23)24)9-15(14)17/h3-9H,1-2H3,(H,18,22)
InChIKeyRMOXOSGPUZQDFU-UHFFFAOYSA-N
XLogP3.48
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-5-nitrobenzanilide
CID 644213
2-Chloro-4'-nitrobenzanilide
CID 2787761
N-[(1S)-1-benzyl-2-(2-chloro-4-nitro-anilino)-2-oxo-ethyl]-4-(dimethylamino)benzamide
CID 11317290
2-chloro-5-nitro-N-(1-phenylpropan-2-yl)benzamide
CID 3706142
2'-Chloro-2-(4-nitrobenzoyl)acetanilide
CID 688188
2-chloro-N-(2-(4-methylpiperazin-1-yl)-5-nitrophenyl)benzamide
CID 2965974
N-(3-chloro-2-methylphenyl)-2-(4-nitrophenyl)acetamide
CID 772340
1-(3-Chloro-4-methylphenyl)-4-(3-nitrobenzoyl)piperazine
CID 1260039
2-chloro-N-(2-ethylphenyl)-5-nitrobenzamide
CID 710809
2-chloro-N-(2-methylphenyl)-5-nitrobenzamide
CID 711412
2-chloro-N-(4-chlorophenyl)-5-nitrobenzamide
CID 711417
2-chloro-N-[4-(piperidin-1-ylcarbonyl)phenyl]benzamide
CID 887708

Frequently Asked Questions

What is the IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide?
The IUPAC name of N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide (CID 885237) is N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide.
What is the SMILES notation for N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide?
The canonical SMILES for N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide is CC(=O)N(C)c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide?
The InChIKey is RMOXOSGPUZQDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-10(21)19(2)12-5-3-11(4-6-12)18-16(22)14-8-7-13(20(23)24)9-15(14)17/h3-9H,1-2H3,(H,18,22).
What are the key properties of N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide?
N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide has a molecular weight of 347.76 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[acetyl(methyl)amino]phenyl]-2-chloro-4-nitrobenzamide is sourced from PubChem (CID 885237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).