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

C16H14Cl3N3O3 — CID 4671205

IUPAC3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
SMILESCc1ccccc1NC(NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3N3O3/c1-10-5-2-3-8-13(10)20-15(16(17,18)19)21-14(23)11-6-4-7-12(9-11)22(24)25/h2-9,15,20H,1H3,(H,21,23)
InChIKeyZXVXSZJIHKYAKY-UHFFFAOYSA-N
MW402.67 g/mol
LogP4.44
Rot. Bonds5

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

3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide (PubChem CID 4671205) has the molecular formula C16H14Cl3N3O3 and a molecular weight of 402.67 g/mol. Its IUPAC name is 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
PubChem CID4671205
Molecular FormulaC16H14Cl3N3O3
Molecular Weight402.67 g/mol
Exact Mass401.01
IUPAC Name3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide
SMILESCc1ccccc1NC(NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl
InChIInChI=1S/C16H14Cl3N3O3/c1-10-5-2-3-8-13(10)20-15(16(17,18)19)21-14(23)11-6-4-7-12(9-11)22(24)25/h2-9,15,20H,1H3,(H,21,23)
InChIKeyZXVXSZJIHKYAKY-UHFFFAOYSA-N
XLogP4.44
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 54.44
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-chloroanilino)ethyl]benzamide
CID 3311482
N-[1-(2-methylphenyl)ethyl]-3-nitrobenzamide
CID 51149229
2-[[2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2830010
3-nitro-N-[(1S)-2,2,2-trichloro-1-(naphthalen-1-ylcarbamothioylamino)ethyl]benzamide
CID 1380099
tert-butyl-[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]azanium
CID 7430465
4-methoxy-N-[2,2,2-trichloro-1-(3-nitroanilino)ethyl]benzamide
CID 2831319
4-[[(1R)-2,2,2-trichloro-1-[(3-nitrobenzoyl)amino]ethyl]carbamothioylamino]benzoic acid
CID 2252582
3-nitro-N-[(1R)-2,2,2-trichloro-1-[(2,4-dichlorophenyl)carbamothioylamino]ethyl]benzamide
CID 1180937
3-nitro-N-[2-[(3-nitrobenzoyl)amino]phenyl]benzamide
CID 4118809
N-[(1R)-1-(azepan-1-ium-1-yl)-2,2,2-trichloroethyl]-3-nitrobenzamide
CID 6966993
N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 18712222
N-(2-acetamidophenyl)-3-nitrobenzamide
CID 3509024

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide?
The IUPAC name of 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide (CID 4671205) is 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide?
The canonical SMILES for 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide is Cc1ccccc1NC(NC(=O)c1cccc([N+](=O)[O-])c1)C(Cl)(Cl)Cl.
What is the InChIKey of 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide?
The InChIKey is ZXVXSZJIHKYAKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O3/c1-10-5-2-3-8-13(10)20-15(16(17,18)19)21-14(23)11-6-4-7-12(9-11)22(24)25/h2-9,15,20H,1H3,(H,21,23).
What are the key properties of 3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide?
3-nitro-N-[2,2,2-trichloro-1-(2-methylanilino)ethyl]benzamide has a molecular weight of 402.67 g/mol, XLogP of 4.44, 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-methylanilino)ethyl]benzamide is sourced from PubChem (CID 4671205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).