4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide

C17H14Cl3N3O4 — CID 2981236

IUPAC4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl3N3O4/c18-11-8-13(20)14(9-12(11)19)21-17(24)10-1-2-15(16(7-10)23(25)26)22-3-5-27-6-4-22/h1-2,7-9H,3-6H2,(H,21,24)
InChIKeyAMAIHKSWVQGANL-UHFFFAOYSA-N
MW430.68 g/mol
LogP4.64
Rot. Bonds4

About 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide

4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide (PubChem CID 2981236) has the molecular formula C17H14Cl3N3O4 and a molecular weight of 430.68 g/mol. Its IUPAC name is 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide.

Molecular Properties

Compound Name4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
PubChem CID2981236
Molecular FormulaC17H14Cl3N3O4
Molecular Weight430.68 g/mol
Exact Mass429.00
IUPAC Name4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14Cl3N3O4/c18-11-8-13(20)14(9-12(11)19)21-17(24)10-1-2-15(16(7-10)23(25)26)22-3-5-27-6-4-22/h1-2,7-9H,3-6H2,(H,21,24)
InChIKeyAMAIHKSWVQGANL-UHFFFAOYSA-N
XLogP4.64
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.68
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', '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

N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
N-(3-chloro-2-piperidin-1-ylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2972706
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
4-hydroxy-3-[(4-morpholin-4-yl-3-nitrobenzoyl)amino]benzoic acid
CID 108730214
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
CID 4824096
4-chloro-N-(2-morpholin-4-yl-4-nitrophenyl)-3-nitrobenzamide
CID 17220891
4-chloro-3-[(4-morpholin-4-yl-3-nitrobenzoyl)carbamothioylamino]benzoic acid
CID 28688200
4-morpholin-4-yl-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]-3-nitrobenzamide
CID 2994111

Frequently Asked Questions

What is the IUPAC name of 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide?
The IUPAC name of 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide (CID 2981236) is 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide.
What is the SMILES notation for 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide?
The canonical SMILES for 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide is O=C(Nc1cc(Cl)c(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide?
The InChIKey is AMAIHKSWVQGANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O4/c18-11-8-13(20)14(9-12(11)19)21-17(24)10-1-2-15(16(7-10)23(25)26)22-3-5-27-6-4-22/h1-2,7-9H,3-6H2,(H,21,24).
What are the key properties of 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide?
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide has a molecular weight of 430.68 g/mol, XLogP of 4.64, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide is sourced from PubChem (CID 2981236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).