[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

C23H20N2O5 — CID 19057242

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c26-21(15-7-6-8-16(13-15)25(28)29)14-30-23(27)22-17-9-2-1-3-11-19(17)24-20-12-5-4-10-18(20)22/h4-8,10,12-13H,1-3,9,11,14H2
InChIKeyJRIUEKFUCQIKJA-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.45
Rot. Bonds5

About [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (PubChem CID 19057242) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
PubChem CID19057242
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
SMILESO=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C23H20N2O5/c26-21(15-7-6-8-16(13-15)25(28)29)14-30-23(27)22-17-9-2-1-3-11-19(17)24-20-12-5-4-10-18(20)22/h4-8,10,12-13H,1-3,9,11,14H2
InChIKeyJRIUEKFUCQIKJA-UHFFFAOYSA-N
XLogP4.45
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.45
H-Bond Donors ≤ 50
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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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 2146251
[2-(4-nitroanilino)-2-oxoethyl] 1,2,3,4-tetrahydroacridine-9-carboxylate
CID 7478232
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[2-(4-ethylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 3394606
[2-oxo-2-(4-phenylphenyl)ethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 2282653
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 5014677
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 71905055
[2-(azepan-1-yl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate
CID 2700776
(2-nitrophenyl)methyl 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 9139192
[2-(4-butylphenyl)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 7839940
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 4220642

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate (CID 19057242) is [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is O=C(COC(=O)c1c2c(nc3ccccc13)CCCCC2)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
The InChIKey is JRIUEKFUCQIKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c26-21(15-7-6-8-16(13-15)25(28)29)14-30-23(27)22-17-9-2-1-3-11-19(17)24-20-12-5-4-10-18(20)22/h4-8,10,12-13H,1-3,9,11,14H2.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate has a molecular weight of 404.42 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 7,8,9,10-tetrahydro-6H-cyclohepta[b]quinoline-11-carboxylate is sourced from PubChem (CID 19057242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).