3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide

C15H11Cl4N3O3 — CID 3311482

IUPAC3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
SMILESO=C(NC(Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11Cl4N3O3/c16-11-6-1-2-7-12(11)20-14(15(17,18)19)21-13(23)9-4-3-5-10(8-9)22(24)25/h1-8,14,20H,(H,21,23)
InChIKeyGOZVLRUESXBNRV-UHFFFAOYSA-N
MW423.08 g/mol
LogP4.79
Rot. Bonds5

About 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide

3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide (PubChem CID 3311482) has the molecular formula C15H11Cl4N3O3 and a molecular weight of 423.08 g/mol. Its IUPAC name is 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
PubChem CID3311482
Molecular FormulaC15H11Cl4N3O3
Molecular Weight423.08 g/mol
Exact Mass420.96
IUPAC Name3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide
SMILESO=C(NC(Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H11Cl4N3O3/c16-11-6-1-2-7-12(11)20-14(15(17,18)19)21-13(23)9-4-3-5-10(8-9)22(24)25/h1-8,14,20H,(H,21,23)
InChIKeyGOZVLRUESXBNRV-UHFFFAOYSA-N
XLogP4.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.08
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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

3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
CID 4671205
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1180937
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
2-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide
CID 2831319
2-chloro-N-[(1S)-2,2,2-trichloro-1-(4-nitroanilino)ethyl]benzamide
CID 7060230
3,4-dichloro-N-[2,2,2-trichloro-1-(2,3-dichloroanilino)ethyl]benzamide
CID 134122688
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-(2,6-dichlorophenyl)-3-nitrobenzamide
CID 784701
tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
CID 7430465
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide (CID 3311482) is 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide is O=C(NC(Nc1ccccc1Cl)C(Cl)(Cl)Cl)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide?
The InChIKey is GOZVLRUESXBNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl4N3O3/c16-11-6-1-2-7-12(11)20-14(15(17,18)19)21-13(23)9-4-3-5-10(8-9)22(24)25/h1-8,14,20H,(H,21,23).
What are the key properties of 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide?
3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide has a molecular weight of 423.08 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2,2,2-trichloro-1-(2-chloroanilino)ethyl]benzamide is sourced from PubChem (CID 3311482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).