[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate

C18H12ClN3O6 — CID 7504284

IUPAC[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2ccccc2[nH]1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12ClN3O6/c19-10-5-6-13(15(7-10)22(26)27)21-17(24)9-28-18(25)14-8-16(23)11-3-1-2-4-12(11)20-14/h1-8H,9H2,(H,20,23)(H,21,24)
InChIKeyXXDQHOPAKLLMAF-UHFFFAOYSA-N
MW401.76 g/mol
LogP2.89
Rot. Bonds5

About [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate

[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate (PubChem CID 7504284) has the molecular formula C18H12ClN3O6 and a molecular weight of 401.76 g/mol. Its IUPAC name is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
PubChem CID7504284
Molecular FormulaC18H12ClN3O6
Molecular Weight401.76 g/mol
Exact Mass401.04
IUPAC Name[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
SMILESO=C(COC(=O)c1cc(=O)c2ccccc2[nH]1)Nc1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C18H12ClN3O6/c19-10-5-6-13(15(7-10)22(26)27)21-17(24)9-28-18(25)14-8-16(23)11-3-1-2-4-12(11)20-14/h1-8H,9H2,(H,20,23)(H,21,24)
InChIKeyXXDQHOPAKLLMAF-UHFFFAOYSA-N
XLogP2.89
TPSA131.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.76
LogP ≤ 52.89
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-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate 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-(2-fluoroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504276
[2-(2-carbamoylanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7507048
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-oxo-1H-quinoline-2-carboxylate
CID 7504252
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485772
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864629
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 7790269
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(trifluoromethyl)benzoate
CID 7838249
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 3-bromobenzoate
CID 4303041
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-(propan-2-ylcarbamoylamino)benzoate
CID 55405046
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-3-propylphthalazine-1-carboxylate
CID 16958471
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 9413396

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The IUPAC name of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate (CID 7504284) is [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate.
What is the SMILES notation for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The canonical SMILES for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate is O=C(COC(=O)c1cc(=O)c2ccccc2[nH]1)Nc1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
The InChIKey is XXDQHOPAKLLMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O6/c19-10-5-6-13(15(7-10)22(26)27)21-17(24)9-28-18(25)14-8-16(23)11-3-1-2-4-12(11)20-14/h1-8H,9H2,(H,20,23)(H,21,24).
What are the key properties of [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate?
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate has a molecular weight of 401.76 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-oxo-1H-quinoline-2-carboxylate is sourced from PubChem (CID 7504284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).