[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

C18H16ClN3O6 — CID 16796768

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClN3O6/c1-10(17(24)21-14-6-4-13(5-7-14)20-11(2)23)28-18(25)15-8-3-12(19)9-16(15)22(26)27/h3-10H,1-2H3,(H,20,23)(H,21,24)
InChIKeyGOLCQXYQAXDKFX-UHFFFAOYSA-N
MW405.79 g/mol
LogP3.39
Rot. Bonds6

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (PubChem CID 16796768) has the molecular formula C18H16ClN3O6 and a molecular weight of 405.79 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
PubChem CID16796768
Molecular FormulaC18H16ClN3O6
Molecular Weight405.79 g/mol
Exact Mass405.07
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClN3O6/c1-10(17(24)21-14-6-4-13(5-7-14)20-11(2)23)28-18(25)15-8-3-12(19)9-16(15)22(26)27/h3-10H,1-2H3,(H,20,23)(H,21,24)
InChIKeyGOLCQXYQAXDKFX-UHFFFAOYSA-N
XLogP3.39
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.79
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512261
[1-(4-chloro-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 55512676
[1-(2-methylanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18083315
[1-(4-fluoro-3-nitroanilino)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 46627597
(2S)-N-(4-acetamidophenyl)-2-(4-chloro-2-nitrophenoxy)propanamide
CID 7979689
[(2S)-1-(4-chloroanilino)-1-oxopropan-2-yl] 6-nitro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7523432
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16962610
[1-[(4-chlorophenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 18148905
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-amino-4-nitrobenzoate
CID 7149004
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-nitrobenzoate
CID 7787381
[1-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate
CID 16796782

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate (CID 16796768) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
The InChIKey is GOLCQXYQAXDKFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O6/c1-10(17(24)21-14-6-4-13(5-7-14)20-11(2)23)28-18(25)15-8-3-12(19)9-16(15)22(26)27/h3-10H,1-2H3,(H,20,23)(H,21,24).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate has a molecular weight of 405.79 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-chloro-2-nitrobenzoate is sourced from PubChem (CID 16796768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).