[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C21H16ClN3O5 — CID 4220642

IUPAC[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O5/c22-12-8-9-18(25(28)29)17(10-12)24-19(26)11-30-21(27)20-13-4-1-2-6-15(13)23-16-7-3-5-14(16)20/h1-2,4,6,8-10H,3,5,7,11H2,(H,24,26)
InChIKeyWXVSNHSCLRSMBP-UHFFFAOYSA-N
MW425.83 g/mol
LogP4.08
Rot. Bonds5

About [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 4220642) has the molecular formula C21H16ClN3O5 and a molecular weight of 425.83 g/mol. Its IUPAC name is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID4220642
Molecular FormulaC21H16ClN3O5
Molecular Weight425.83 g/mol
Exact Mass425.08
IUPAC Name[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H16ClN3O5/c22-12-8-9-18(25(28)29)17(10-12)24-19(26)11-30-21(27)20-13-4-1-2-6-15(13)23-16-7-3-5-14(16)20/h1-2,4,6,8-10H,3,5,7,11H2,(H,24,26)
InChIKeyWXVSNHSCLRSMBP-UHFFFAOYSA-N
XLogP4.08
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.83
LogP ≤ 54.08
H-Bond Donors ≤ 51
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-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4803191
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7789135
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839820
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139184
[2-(4-chloroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2463707
[2-(4-chloroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2335128
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 23884896
[2-(2-cyanoanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2417801
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 5014677
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232
[2-(2-chloroanilino)-2-oxoethyl] 6,7,8,9,10,11-hexahydrocycloocta[b]quinoline-12-carboxylate
CID 23771581
[2-(3,4-difluoroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2599852

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 4220642) is [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCC2)Nc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is WXVSNHSCLRSMBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O5/c22-12-8-9-18(25(28)29)17(10-12)24-19(26)11-30-21(27)20-13-4-1-2-6-15(13)23-16-7-3-5-14(16)20/h1-2,4,6,8-10H,3,5,7,11H2,(H,24,26).
What are the key properties of [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 425.83 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4220642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).