ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol

C19H16N4O9 — CID 45047891

IUPACethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
SMILESCCOC(=O)c1cc2ccccc2nc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO2.C6H3N3O7/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-8H,3H2,1-2H3;1-2,10H
InChIKeyRKCAMWCAWNFKEX-UHFFFAOYSA-N
MW444.36 g/mol
LogP3.84
Rot. Bonds5

About ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol

ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol (PubChem CID 45047891) has the molecular formula C19H16N4O9 and a molecular weight of 444.36 g/mol. Its IUPAC name is ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol.

Molecular Properties

Compound Nameethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
PubChem CID45047891
Molecular FormulaC19H16N4O9
Molecular Weight444.36 g/mol
Exact Mass444.09
IUPAC Nameethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol
SMILESCCOC(=O)c1cc2ccccc2nc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H13NO2.C6H3N3O7/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-8H,3H2,1-2H3;1-2,10H
InChIKeyRKCAMWCAWNFKEX-UHFFFAOYSA-N
XLogP3.84
TPSA188.84 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.36
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 2-methyl-7-nitroquinoline-3-carboxylate
CID 13057616
2-aminoquinoline-3-carboxylic acid;2,4,6-trinitrophenol
CID 2750069
ethyl 3-(4-nitrobenzoyl)quinoline-2-carboxylate
CID 176908694
quinolin-3-ol;2,4,6-trinitrophenol
CID 172885267
ethyl 2,3-dimethylindole-3-carboxylate;2,4,6-trinitrophenol
CID 2752817
ethyl 5-bromo-2-hydroxy-3-nitrobenzoate
CID 59497386
ethyl 2-chloro-8-nitroquinoline-3-carboxylate
CID 86241543
2-aminoquinoline-3-carboxylic acid;ethyl 2-aminoquinoline-3-carboxylate
CID 161289500
ethyl 2,3-dimethyl-5-nitrobenzoate
CID 43448981
ethyl 2-methyl-6-(3-nitrophenyl)pyridine-3-carboxylate
CID 115917495
ethyl 2-(4-methylanilino)-3,5-dinitrobenzoate
CID 132593321
diethyl 6-methyl-5-nitropyridine-2,3-dicarboxylate
CID 18937855

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol?
The IUPAC name of ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol (CID 45047891) is ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol.
What is the SMILES notation for ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol?
The canonical SMILES for ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol is CCOC(=O)c1cc2ccccc2nc1C.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol?
The InChIKey is RKCAMWCAWNFKEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2.C6H3N3O7/c1-3-16-13(15)11-8-10-6-4-5-7-12(10)14-9(11)2;10-6-4(8(13)14)1-3(7(11)12)2-5(6)9(15)16/h4-8H,3H2,1-2H3;1-2,10H.
What are the key properties of ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol?
ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol has a molecular weight of 444.36 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methylquinoline-3-carboxylate;2,4,6-trinitrophenol is sourced from PubChem (CID 45047891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).