[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate

C17H15Cl2N3O5 — CID 55517665

IUPAC[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
SMILESO=C(COC(=O)CCNc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O5/c18-11-4-3-5-12(19)17(11)21-15(23)10-27-16(24)8-9-20-13-6-1-2-7-14(13)22(25)26/h1-7,20H,8-10H2,(H,21,23)
InChIKeyKTHWEYNVRHMCJN-UHFFFAOYSA-N
MW412.23 g/mol
LogP3.89
Rot. Bonds8

About [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate

[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate (PubChem CID 55517665) has the molecular formula C17H15Cl2N3O5 and a molecular weight of 412.23 g/mol. Its IUPAC name is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate.

Molecular Properties

Compound Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
PubChem CID55517665
Molecular FormulaC17H15Cl2N3O5
Molecular Weight412.23 g/mol
Exact Mass411.04
IUPAC Name[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
SMILESO=C(COC(=O)CCNc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl
InChIInChI=1S/C17H15Cl2N3O5/c18-11-4-3-5-12(19)17(11)21-15(23)10-27-16(24)8-9-20-13-6-1-2-7-14(13)22(25)26/h1-7,20H,8-10H2,(H,21,23)
InChIKeyKTHWEYNVRHMCJN-UHFFFAOYSA-N
XLogP3.89
TPSA110.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.23
LogP ≤ 53.89
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 [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate 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

[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517670
N-[3-chloro-2-(dimethylamino)phenyl]-3-(2-nitroanilino)propanamide
CID 55766229
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55518733
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 8734276
[2-(2-nitroanilino)-2-oxoethyl] 2-(3,4-dichlorophenyl)acetate
CID 40669347
[2-(2-nitroanilino)-2-oxoethyl] 2-(2,4,5-trichlorophenoxy)acetate
CID 5226542
N-[2-(2,6-dimethylanilino)-2-oxoethyl]-3-(2-nitroanilino)propanamide
CID 51328296
[2-(2-nitroanilino)-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 5167185
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992380
2-(2-chlorophenoxy)-N-(2-nitrophenyl)acetamide
CID 2903228
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-(2-chlorophenyl)acetate
CID 8631755

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The IUPAC name of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate (CID 55517665) is [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate.
What is the SMILES notation for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The canonical SMILES for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate is O=C(COC(=O)CCNc1ccccc1[N+](=O)[O-])Nc1c(Cl)cccc1Cl.
What is the InChIKey of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate?
The InChIKey is KTHWEYNVRHMCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3O5/c18-11-4-3-5-12(19)17(11)21-15(23)10-27-16(24)8-9-20-13-6-1-2-7-14(13)22(25)26/h1-7,20H,8-10H2,(H,21,23).
What are the key properties of [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate?
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate has a molecular weight of 412.23 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate is sourced from PubChem (CID 55517665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).