ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate

C19H14N2O5 — CID 176908694

IUPACethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O5/c1-2-26-19(23)17-15(11-13-5-3-4-6-16(13)20-17)18(22)12-7-9-14(10-8-12)21(24)25/h3-11H,2H2,1H3
InChIKeyMLOVWWJQOFMHBN-UHFFFAOYSA-N
MW350.33 g/mol
LogP3.55
Rot. Bonds5

About ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate

ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate (PubChem CID 176908694) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
PubChem CID176908694
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Nameethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
SMILESCCOC(=O)c1nc2ccccc2cc1C(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H14N2O5/c1-2-26-19(23)17-15(11-13-5-3-4-6-16(13)20-17)18(22)12-7-9-14(10-8-12)21(24)25/h3-11H,2H2,1H3
InChIKeyMLOVWWJQOFMHBN-UHFFFAOYSA-N
XLogP3.55
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.55
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

ethyl 3-(4-methoxybenzoyl)quinoline-2-carboxylate
CID 176908691
ethyl 2-(4-nitrobenzoyl)benzoate
CID 24722830
(4-nitrophenyl)-(2-phenylquinolin-3-yl)methanone
CID 137346253
ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
CID 45047891
ethyl 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
ethyl 3-benzoyl-5,7-dimethylquinoline-2-carboxylate
CID 176908700
tert-butyl 3-benzoylquinoline-2-carboxylate
CID 176908706
2-ethoxy-1-[2-(4-nitrobenzoyl)phenyl]-2-oxoethanediazonium
CID 175529883
ethyl 3-hydroxy-5-methyl-2-(4-nitrophenyl)imidazole-4-carboxylate
CID 45157067
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
ethyl 4-(4-nitro-N-nitrosoanilino)benzoate
CID 11427037
ethyl 5-methyl-1-(4-nitrobenzoyl)pyrrolo[1,2-a]quinoline-3-carboxylate
CID 4195476

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate?
The IUPAC name of ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate (CID 176908694) is ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate.
What is the SMILES notation for ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate?
The canonical SMILES for ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate is CCOC(=O)c1nc2ccccc2cc1C(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate?
The InChIKey is MLOVWWJQOFMHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-2-26-19(23)17-15(11-13-5-3-4-6-16(13)20-17)18(22)12-7-9-14(10-8-12)21(24)25/h3-11H,2H2,1H3.
What are the key properties of ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate?
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate is sourced from PubChem (CID 176908694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).