lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one

C88H86BBrCl4F4LiN11O17 — CID 167611960

IUPAClithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one
SMILESC.CCn1cc(CC(=O)c2ccc(Cc3cc(F)cc(Cl)c3)cn2)ccc1=O.CCn1cc(N)ccc1=O.CCn1cc([N+](=O)[O-])ccc1=O.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2cc(F)cc(Cl)c2)cn1.Fc1cc(Cl)cc(CBr)c1.O=C([O-])c1ccc(Cc2cc(F)cc(Cl)c2)cn1.O=c1ccc([N+](=O)[O-])c[nH]1.[Li+]
InChIInChI=1S/C21H18ClFN2O2.C14H11ClFNO2.C13H18BNO4.C13H9ClFNO2.C7H5BrClF.C7H8N2O3.C7H10N2O.C5H4N2O3.CH4.Li/c1-2-25-13-15(4-6-21(25)27)10-20(26)19-5-3-14(12-24-19)7-16-8-17(22)11-18(23)9-16;1-19-14(18)13-3-2-9(8-17-13)4-10-5-11(15)7-12(16)6-10;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;14-10-4-9(5-11(15)6-10)3-8-1-2-12(13(17)18)16-7-8;8-4-5-1-6(9)3-7(10)2-5;1-2-8-5-6(9(11)12)3-4-7(8)10;1-2-9-5-6(8)3-4-7(9)10;8-5-2-1-4(3-6-5)7(9)10;;/h3-6,8-9,11-13H,2,7,10H2,1H3;2-3,5-8H,4H2,1H3;6-8H,1-5H3;1-2,4-7H,3H2,(H,17,18);1-3H,4H2;3-5H,2H2,1H3;3-5H,2,8H2,1H3;1-3H,(H,6,8);1H4;/q;;;;;;;;;+1/p-1
InChIKeyLEIBJDGHURJCOG-UHFFFAOYSA-M
MW1885.18 g/mol
LogP12.84
Rot. Bonds19

About lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one

lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one (PubChem CID 167611960) has the molecular formula C88H86BBrCl4F4LiN11O17 and a molecular weight of 1885.18 g/mol. Its IUPAC name is lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one.

Molecular Properties

Compound Namelithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one
PubChem CID167611960
Molecular FormulaC88H86BBrCl4F4LiN11O17
Molecular Weight1885.18 g/mol
Exact Mass1881.43
IUPAC Namelithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one
SMILESC.CCn1cc(CC(=O)c2ccc(Cc3cc(F)cc(Cl)c3)cn2)ccc1=O.CCn1cc(N)ccc1=O.CCn1cc([N+](=O)[O-])ccc1=O.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2cc(F)cc(Cl)c2)cn1.Fc1cc(Cl)cc(CBr)c1.O=C([O-])c1ccc(Cc2cc(F)cc(Cl)c2)cn1.O=c1ccc([N+](=O)[O-])c[nH]1.[Li+]
InChIInChI=1S/C21H18ClFN2O2.C14H11ClFNO2.C13H18BNO4.C13H9ClFNO2.C7H5BrClF.C7H8N2O3.C7H10N2O.C5H4N2O3.CH4.Li/c1-2-25-13-15(4-6-21(25)27)10-20(26)19-5-3-14(12-24-19)7-16-8-17(22)11-18(23)9-16;1-19-14(18)13-3-2-9(8-17-13)4-10-5-11(15)7-12(16)6-10;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;14-10-4-9(5-11(15)6-10)3-8-1-2-12(13(17)18)16-7-8;8-4-5-1-6(9)3-7(10)2-5;1-2-8-5-6(9(11)12)3-4-7(8)10;1-2-9-5-6(8)3-4-7(9)10;8-5-2-1-4(3-6-5)7(9)10;;/h3-6,8-9,11-13H,2,7,10H2,1H3;2-3,5-8H,4H2,1H3;6-8H,1-5H3;1-2,4-7H,3H2,(H,17,18);1-3H,4H2;3-5H,2H2,1H3;3-5H,2,8H2,1H3;1-3H,(H,6,8);1H4;/q;;;;;;;;;+1/p-1
InChIKeyLEIBJDGHURJCOG-UHFFFAOYSA-M
XLogP12.84
TPSA390.98 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds19
Heavy Atoms127
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001885.18
LogP ≤ 512.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one with MolForge

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Related Compounds

5-Amino-1-methylpyridin-2-one;1-(bromomethyl)-3-chlorobenzene;5-[2-[5-[(3-chlorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-methylpyridin-2-one;methyl 5-[(3-chlorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate
CID 167579967

Frequently Asked Questions

What is the IUPAC name of lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one?
The IUPAC name of lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one (CID 167611960) is lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one.
What is the SMILES notation for lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one?
The canonical SMILES for lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one is C.CCn1cc(CC(=O)c2ccc(Cc3cc(F)cc(Cl)c3)cn2)ccc1=O.CCn1cc(N)ccc1=O.CCn1cc([N+](=O)[O-])ccc1=O.COC(=O)c1ccc(B2OC(C)(C)C(C)(C)O2)cn1.COC(=O)c1ccc(Cc2cc(F)cc(Cl)c2)cn1.Fc1cc(Cl)cc(CBr)c1.O=C([O-])c1ccc(Cc2cc(F)cc(Cl)c2)cn1.O=c1ccc([N+](=O)[O-])c[nH]1.[Li+].
What is the InChIKey of lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one?
The InChIKey is LEIBJDGHURJCOG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H18ClFN2O2.C14H11ClFNO2.C13H18BNO4.C13H9ClFNO2.C7H5BrClF.C7H8N2O3.C7H10N2O.C5H4N2O3.CH4.Li/c1-2-25-13-15(4-6-21(25)27)10-20(26)19-5-3-14(12-24-19)7-16-8-17(22)11-18(23)9-16;1-19-14(18)13-3-2-9(8-17-13)4-10-5-11(15)7-12(16)6-10;1-12(2)13(3,4)19-14(18-12)9-6-7-10(15-8-9)11(16)17-5;14-10-4-9(5-11(15)6-10)3-8-1-2-12(13(17)18)16-7-8;8-4-5-1-6(9)3-7(10)2-5;1-2-8-5-6(9(11)12)3-4-7(8)10;1-2-9-5-6(8)3-4-7(9)10;8-5-2-1-4(3-6-5)7(9)10;;/h3-6,8-9,11-13H,2,7,10H2,1H3;2-3,5-8H,4H2,1H3;6-8H,1-5H3;1-2,4-7H,3H2,(H,17,18);1-3H,4H2;3-5H,2H2,1H3;3-5H,2,8H2,1H3;1-3H,(H,6,8);1H4;/q;;;;;;;;;+1/p-1.
What are the key properties of lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one?
lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one has a molecular weight of 1885.18 g/mol, XLogP of 12.84, 19 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;5-amino-1-ethylpyridin-2-one;1-(bromomethyl)-3-chloro-5-fluorobenzene;5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;5-[2-[5-[(3-chloro-5-fluorophenyl)methyl]-2-pyridinyl]-2-oxoethyl]-1-ethylpyridin-2-one;1-ethyl-5-nitropyridin-2-one;methane;methyl 5-[(3-chloro-5-fluorophenyl)methyl]pyridine-2-carboxylate;methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine-2-carboxylate;5-nitro-1H-pyridin-2-one is sourced from PubChem (CID 167611960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).