4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide

C20H16ClN3O3 — CID 108745100

IUPAC4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
SMILESCc1ccc(Nc2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16ClN3O3/c1-13-6-9-15(10-7-13)22-17-4-2-3-5-18(17)23-20(25)16-11-8-14(21)12-19(16)24(26)27/h2-12,22H,1H3,(H,23,25)
InChIKeyUDERZIUSLKOQGF-UHFFFAOYSA-N
MW381.82 g/mol
LogP5.55
Rot. Bonds5

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

4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide (PubChem CID 108745100) has the molecular formula C20H16ClN3O3 and a molecular weight of 381.82 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
PubChem CID108745100
Molecular FormulaC20H16ClN3O3
Molecular Weight381.82 g/mol
Exact Mass381.09
IUPAC Name4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide
SMILESCc1ccc(Nc2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C20H16ClN3O3/c1-13-6-9-15(10-7-13)22-17-4-2-3-5-18(17)23-20(25)16-11-8-14(21)12-19(16)24(26)27/h2-12,22H,1H3,(H,23,25)
InChIKeyUDERZIUSLKOQGF-UHFFFAOYSA-N
XLogP5.55
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.82
LogP ≤ 55.55
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

4-methyl-N-[2-(4-methylanilino)phenyl]-3,5-dinitrobenzamide
CID 108745001
4-chloro-N-(2-methoxyphenyl)-2-nitrobenzamide
CID 789181
4-chloro-N-[2-(4-methylanilino)phenyl]benzamide
CID 108767264
4-chloro-N-naphthalen-2-yl-2-nitrobenzamide
CID 896015
N-[2-(2-amino-2-oxoethyl)phenyl]-4-chloro-2-nitrobenzamide
CID 47037281
4-chloro-2-nitro-N-(2,4,6-trimethylphenyl)benzamide
CID 697216
4-chloro-N-[4-[[4-[(4-chloro-2-nitrobenzoyl)amino]phenyl]methyl]phenyl]-2-nitrobenzamide
CID 4162132
4-chloro-N-(5-chloro-2-hydroxyphenyl)-2-nitrobenzamide
CID 3863304
4-chloro-N-(3-hydroxy-4-methylphenyl)-2-nitrobenzamide
CID 64793088
5-chloro-N-(2-methylphenyl)-2-nitrobenzamide
CID 2599162
2,5-difluoro-N-[2-(4-methylanilino)phenyl]benzamide
CID 108745109
N-(4-chloro-2-nitrophenyl)-5-methyl-2-nitrobenzamide
CID 134120931

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide?
The IUPAC name of 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide (CID 108745100) is 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide is Cc1ccc(Nc2ccccc2NC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide?
The InChIKey is UDERZIUSLKOQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClN3O3/c1-13-6-9-15(10-7-13)22-17-4-2-3-5-18(17)23-20(25)16-11-8-14(21)12-19(16)24(26)27/h2-12,22H,1H3,(H,23,25).
What are the key properties of 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide?
4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide has a molecular weight of 381.82 g/mol, XLogP of 5.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methylanilino)phenyl]-2-nitrobenzamide is sourced from PubChem (CID 108745100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).