[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate

C20H16N2O5 — CID 1336864

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1
InChIInChI=1S/C20H16N2O5/c1-12-5-3-8-16-17(9-13(2)21-19(12)16)20(24)27-11-18(23)14-6-4-7-15(10-14)22(25)26/h3-10H,11H2,1-2H3
InChIKeyROJQNKHIIYUUAJ-UHFFFAOYSA-N
MW364.36 g/mol
LogP3.80
Rot. Bonds5

About [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate (PubChem CID 1336864) has the molecular formula C20H16N2O5 and a molecular weight of 364.36 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
PubChem CID1336864
Molecular FormulaC20H16N2O5
Molecular Weight364.36 g/mol
Exact Mass364.11
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate
SMILESCc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1
InChIInChI=1S/C20H16N2O5/c1-12-5-3-8-16-17(9-13(2)21-19(12)16)20(24)27-11-18(23)14-6-4-7-15(10-14)22(25)26/h3-10H,11H2,1-2H3
InChIKeyROJQNKHIIYUUAJ-UHFFFAOYSA-N
XLogP3.80
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 53.80
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

Neocinchophen
CID 68089
2-(3-Nitrophenyl)quinoline-4-carboxylic acid
CID 779081
4-Nitrophenyl 2-(4-methoxyphenyl)-4-quinolinecarboxylate
CID 1124656
Methyl 2-phenyl-4-quinolinecarboxylate
CID 609693
[2-(N-methylanilino)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 2417563
2-Oxo-2-phenylethyl 2-(4-chlorophenyl)-6-methylquinoline-4-carboxylate
CID 1635339
2-(4-Methyl-3-nitrophenyl)-2-oxoethyl 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
2-(3-Nitrophenyl)-2-oxoethyl 2-methylquinoline-4-carboxylate
CID 1336623
Methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3588153
[2-(4-Chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336836
2-(2,5-Dimethylphenyl)-2-oxoethyl 2-chloroquinoline-4-carboxylate
CID 1980705
(3-Nitrophenyl)methyl quinoline-2-carboxylate
CID 2352765

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate (CID 1336864) is [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate is Cc1cc(C(=O)OCC(=O)c2cccc([N+](=O)[O-])c2)c2cccc(C)c2n1.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
The InChIKey is ROJQNKHIIYUUAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O5/c1-12-5-3-8-16-17(9-13(2)21-19(12)16)20(24)27-11-18(23)14-6-4-7-15(10-14)22(25)26/h3-10H,11H2,1-2H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 2,8-dimethylquinoline-4-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 3.80, 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] 2,8-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 1336864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).