[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

C18H12ClN3O5 — CID 9009930

IUPAC[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClN3O5/c19-16-9-14(13-3-1-2-4-15(13)21-16)18(24)27-10-17(23)20-11-5-7-12(8-6-11)22(25)26/h1-9H,10H2,(H,20,23)
InChIKeyUPEAGPFRXJTQLJ-UHFFFAOYSA-N
MW385.76 g/mol
LogP3.59
Rot. Bonds5

About [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate

[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (PubChem CID 9009930) has the molecular formula C18H12ClN3O5 and a molecular weight of 385.76 g/mol. Its IUPAC name is [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
PubChem CID9009930
Molecular FormulaC18H12ClN3O5
Molecular Weight385.76 g/mol
Exact Mass385.05
IUPAC Name[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H12ClN3O5/c19-16-9-14(13-3-1-2-4-15(13)21-16)18(24)27-10-17(23)20-11-5-7-12(8-6-11)22(25)26/h1-9H,10H2,(H,20,23)
InChIKeyUPEAGPFRXJTQLJ-UHFFFAOYSA-N
XLogP3.59
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.76
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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

[2-(4-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23964464
[2-(4-ethoxyanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009892
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2484661
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 2357065
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232
[2-(3-nitroanilino)-2-oxoethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 2390946
(2-anilino-2-oxoethyl) 2-amino-4-nitrobenzoate
CID 7149074
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009424
[2-(4-nitroanilino)-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8816265
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-4-carboxylate
CID 9009259
[2-(4-methylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2631342

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The IUPAC name of [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate (CID 9009930) is [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is O=C(COC(=O)c1cc(Cl)nc2ccccc12)Nc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
The InChIKey is UPEAGPFRXJTQLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3O5/c19-16-9-14(13-3-1-2-4-15(13)21-16)18(24)27-10-17(23)20-11-5-7-12(8-6-11)22(25)26/h1-9H,10H2,(H,20,23).
What are the key properties of [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate?
[2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate has a molecular weight of 385.76 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitroanilino)-2-oxoethyl] 2-chloroquinoline-4-carboxylate is sourced from PubChem (CID 9009930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).