N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide

C16H14ClN3O4 — CID 894896

IUPACN-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14ClN3O4/c1-2-15(21)18-11-5-8-13(17)14(9-11)19-16(22)10-3-6-12(7-4-10)20(23)24/h3-9H,2H2,1H3,(H,18,21)(H,19,22)
InChIKeyTUIMRAHSROYUEG-UHFFFAOYSA-N
MW347.76 g/mol
LogP3.85
Rot. Bonds5

About N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide

N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide (PubChem CID 894896) has the molecular formula C16H14ClN3O4 and a molecular weight of 347.76 g/mol. Its IUPAC name is N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide
PubChem CID894896
Molecular FormulaC16H14ClN3O4
Molecular Weight347.76 g/mol
Exact Mass347.07
IUPAC NameN-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide
SMILESCCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C16H14ClN3O4/c1-2-15(21)18-11-5-8-13(17)14(9-11)19-16(22)10-3-6-12(7-4-10)20(23)24/h3-9H,2H2,1H3,(H,18,21)(H,19,22)
InChIKeyTUIMRAHSROYUEG-UHFFFAOYSA-N
XLogP3.85
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.76
LogP ≤ 53.85
H-Bond Donors ≤ 52
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
N-(2-Methyl-5-nitrophenyl)benzamide
CID 269062
4-Nitro-N-(3-((4-nitrobenzoyl)amino)phenyl)benzamide
CID 5022541
2-Chloro-4'-nitrobenzanilide
CID 2787761
N-(4-chlorophenyl)-2-(4-nitrophenyl)acetamide
CID 698255
2'-Chloro-2-(4-nitrobenzoyl)acetanilide
CID 688188
4-Chloro-3-nitrobenzanilide
CID 96073
N-(3-acetamidophenyl)-3-chlorobenzamide
CID 669190
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
N-[(2-chloro-5-nitrophenyl)carbamothioyl]benzamide
CID 834922

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide?
The IUPAC name of N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide (CID 894896) is N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide.
What is the SMILES notation for N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide?
The canonical SMILES for N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide is CCC(=O)Nc1ccc(Cl)c(NC(=O)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide?
The InChIKey is TUIMRAHSROYUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O4/c1-2-15(21)18-11-5-8-13(17)14(9-11)19-16(22)10-3-6-12(7-4-10)20(23)24/h3-9H,2H2,1H3,(H,18,21)(H,19,22).
What are the key properties of N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide?
N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide has a molecular weight of 347.76 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(propanoylamino)phenyl]-4-nitrobenzamide is sourced from PubChem (CID 894896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).