6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate

C76H86BrFN8O21 — CID 158938535

IUPAC6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate
SMILESCCC(N)C(=O)OC.CCC(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC.CCC1=Nc2ccc(C(=O)OC)cc2CC1=O.CCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CO)cc2CC1=O.CCC1Nc2ccc(C(=O)OC)cc2CC1=O.COC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6.C13H15NO3.C13H13NO3.C12H12BrNO.C12H13NO2.C8H6FNO4.C5H11NO2/c1-4-9(13(17)21-3)14-10-6-5-8(12(16)20-2)7-11(10)15(18)19;2*1-3-10-12(15)7-9-6-8(13(16)17-2)4-5-11(9)14-10;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-2-10-12(15)6-9-5-8(7-14)3-4-11(9)13-10;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-3-4(6)5(7)8-2/h5-7,9,14H,4H2,1-3H3;4-6,10,14H,3,7H2,1-2H3;4-6H,3,7H2,1-2H3;3-5H,2,6-7H2,1H3;3-5,14H,2,6-7H2,1H3;2-4H,1H3;4H,3,6H2,1-2H3
InChIKeyJJYKXTZPQRUXRZ-UHFFFAOYSA-N
MW1546.46 g/mol
LogP12.01
Rot. Bonds18

About 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate

6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate (PubChem CID 158938535) has the molecular formula C76H86BrFN8O21 and a molecular weight of 1546.46 g/mol. Its IUPAC name is 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate.

Molecular Properties

Compound Name6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate
PubChem CID158938535
Molecular FormulaC76H86BrFN8O21
Molecular Weight1546.46 g/mol
Exact Mass1544.51
IUPAC Name6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate
SMILESCCC(N)C(=O)OC.CCC(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC.CCC1=Nc2ccc(C(=O)OC)cc2CC1=O.CCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CO)cc2CC1=O.CCC1Nc2ccc(C(=O)OC)cc2CC1=O.COC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16N2O6.C13H15NO3.C13H13NO3.C12H12BrNO.C12H13NO2.C8H6FNO4.C5H11NO2/c1-4-9(13(17)21-3)14-10-6-5-8(12(16)20-2)7-11(10)15(18)19;2*1-3-10-12(15)7-9-6-8(13(16)17-2)4-5-11(9)14-10;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-2-10-12(15)6-9-5-8(7-14)3-4-11(9)13-10;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-3-4(6)5(7)8-2/h5-7,9,14H,4H2,1-3H3;4-6,10,14H,3,7H2,1-2H3;4-6H,3,7H2,1-2H3;3-5H,2,6-7H2,1H3;3-5,14H,2,6-7H2,1H3;2-4H,1H3;4H,3,6H2,1-2H3
InChIKeyJJYKXTZPQRUXRZ-UHFFFAOYSA-N
XLogP12.01
TPSA419.75 Ų
H-Bond Donors4
H-Bond Acceptors27
Rotatable Bonds18
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001546.46
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
The IUPAC name of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate (CID 158938535) is 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate.
What is the SMILES notation for 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
The canonical SMILES for 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate is CCC(N)C(=O)OC.CCC(Nc1ccc(C(=O)OC)cc1[N+](=O)[O-])C(=O)OC.CCC1=Nc2ccc(C(=O)OC)cc2CC1=O.CCC1=Nc2ccc(CBr)cc2CC1=O.CCC1=Nc2ccc(CO)cc2CC1=O.CCC1Nc2ccc(C(=O)OC)cc2CC1=O.COC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
The InChIKey is JJYKXTZPQRUXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O6.C13H15NO3.C13H13NO3.C12H12BrNO.C12H13NO2.C8H6FNO4.C5H11NO2/c1-4-9(13(17)21-3)14-10-6-5-8(12(16)20-2)7-11(10)15(18)19;2*1-3-10-12(15)7-9-6-8(13(16)17-2)4-5-11(9)14-10;1-2-10-12(15)6-9-5-8(7-13)3-4-11(9)14-10;1-2-10-12(15)6-9-5-8(7-14)3-4-11(9)13-10;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;1-3-4(6)5(7)8-2/h5-7,9,14H,4H2,1-3H3;4-6,10,14H,3,7H2,1-2H3;4-6H,3,7H2,1-2H3;3-5H,2,6-7H2,1H3;3-5,14H,2,6-7H2,1H3;2-4H,1H3;4H,3,6H2,1-2H3.
What are the key properties of 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate?
6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate has a molecular weight of 1546.46 g/mol, XLogP of 12.01, 18 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(bromomethyl)-2-ethyl-4H-quinolin-3-one;2-ethyl-6-(hydroxymethyl)-4H-quinolin-3-one;methyl 2-aminobutanoate;methyl 2-ethyl-3-oxo-2,4-dihydro-1H-quinoline-6-carboxylate;methyl 2-ethyl-3-oxo-4H-quinoline-6-carboxylate;methyl 4-fluoro-3-nitrobenzoate;methyl 4-[(1-methoxy-1-oxobutan-2-yl)amino]-3-nitrobenzoate is sourced from PubChem (CID 158938535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).