[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

C23H21N3O5 — CID 9139184

IUPAC[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1C
InChIInChI=1S/C23H21N3O5/c1-13-10-11-19(26(29)30)22(14(13)2)25-20(27)12-31-23(28)21-15-6-3-4-8-17(15)24-18-9-5-7-16(18)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3,(H,25,27)
InChIKeyLJGKVIMDBMINTE-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.04
Rot. Bonds5

About [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate

[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (PubChem CID 9139184) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
PubChem CID9139184
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1C
InChIInChI=1S/C23H21N3O5/c1-13-10-11-19(26(29)30)22(14(13)2)25-20(27)12-31-23(28)21-15-6-3-4-8-17(15)24-18-9-5-7-16(18)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3,(H,25,27)
InChIKeyLJGKVIMDBMINTE-UHFFFAOYSA-N
XLogP4.04
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.04
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate (CID 9139184) is [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is Cc1ccc([N+](=O)[O-])c(NC(=O)COC(=O)c2c3c(nc4ccccc24)CCC3)c1C.
What is the InChIKey of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
The InChIKey is LJGKVIMDBMINTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-13-10-11-19(26(29)30)22(14(13)2)25-20(27)12-31-23(28)21-15-6-3-4-8-17(15)24-18-9-5-7-16(18)21/h3-4,6,8,10-11H,5,7,9,12H2,1-2H3,(H,25,27).
What are the key properties of [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate?
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 9139184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).