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

C17H14Cl3N3O4 — CID 118893174

IUPAC5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl3N3O4/c18-13-7-10(8-14(19)16(13)20)21-17(24)12-9-11(1-2-15(12)23(25)26)22-3-5-27-6-4-22/h1-2,7-9H,3-6H2,(H,21,24)
InChIKeyWLWGWVQVCSBLKZ-UHFFFAOYSA-N
MW430.68 g/mol
LogP4.64
Rot. Bonds4

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

5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide (PubChem CID 118893174) has the molecular formula C17H14Cl3N3O4 and a molecular weight of 430.68 g/mol. Its IUPAC name is 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide.

Molecular Properties

Compound Name5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
PubChem CID118893174
Molecular FormulaC17H14Cl3N3O4
Molecular Weight430.68 g/mol
Exact Mass429.00
IUPAC Name5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
SMILESO=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H14Cl3N3O4/c18-13-7-10(8-14(19)16(13)20)21-17(24)12-9-11(1-2-15(12)23(25)26)22-3-5-27-6-4-22/h1-2,7-9H,3-6H2,(H,21,24)
InChIKeyWLWGWVQVCSBLKZ-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_2', '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-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127061
4-(3-morpholin-4-yl-4-nitrophenyl)morpholine
CID 2829644
1-(4-morpholin-4-yl-2-nitrophenyl)ethanone
CID 104529500
[(1S)-2-anilino-2-oxo-1-phenylethyl] 5-morpholin-4-yl-2-nitrobenzoate
CID 33130448
5-(4-chlorophenoxy)-2-nitro-N-(3,4,5-trichlorophenyl)benzamide
CID 118588339
4-chloro-N-(2,4-dimorpholin-4-ylphenyl)-3-nitrobenzamide
CID 4824096
N-[2-(3-methylphenoxy)ethyl]-5-morpholin-4-yl-2-nitrobenzamide
CID 9489245
4-[2-[4-[(2-nitro-5-pyrrolidin-1-ylbenzoyl)amino]phenyl]ethyl]benzoic acid
CID 174864290
2,4-dichloro-N-(2-chloro-5-morpholin-4-yl-4-nitrophenyl)benzamide
CID 50881444
2-[(4-morpholin-4-yl-2-nitrobenzoyl)amino]acetic acid
CID 2383716
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047

Frequently Asked Questions

What is the IUPAC name of 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide?
The IUPAC name of 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide (CID 118893174) is 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide.
What is the SMILES notation for 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide?
The canonical SMILES for 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide is O=C(Nc1cc(Cl)c(Cl)c(Cl)c1)c1cc(N2CCOCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide?
The InChIKey is WLWGWVQVCSBLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3N3O4/c18-13-7-10(8-14(19)16(13)20)21-17(24)12-9-11(1-2-15(12)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 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide?
5-morpholin-4-yl-2-nitro-N-(3,4,5-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 5-morpholin-4-yl-2-nitro-N-(3,4,5-trichlorophenyl)benzamide is sourced from PubChem (CID 118893174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).