2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate

C119H108Cl9F8N13O33 — CID 159038579

IUPAC2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate
SMILESCC.CC.CC.CC(=O)OCCn1ccc2c(N)c(Cl)ccc2c1=O.CC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c(Cl)ccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1C.Cc1c(C(=O)O)ccc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)ccc1C(=O)O.O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.O=c1c2ccc(Cl)c([N+](=O)[O-])c2ccn1CCO.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12
InChIInChI=1S/C22H17ClF4N2O4.C20H15ClF4N2O3.C13H11ClN2O5.C13H13ClN2O3.C11H9ClN2O4.C9H4ClNO4.C9H8ClNO4.C8H6ClNO4.C8H7ClO2.3C2H6/c1-12(30)33-9-8-29-7-6-14-15(21(29)32)3-4-17(23)20(14)28-19(31)11-13-2-5-18(24)16(10-13)22(25,26)27;21-15-3-2-13-12(5-6-27(7-8-28)19(13)30)18(15)26-17(29)10-11-1-4-16(22)14(9-11)20(23,24)25;1-8(17)21-7-6-15-5-4-9-10(13(15)18)2-3-11(14)12(9)16(19)20;1-8(17)19-7-6-16-5-4-9-10(13(16)18)2-3-11(14)12(9)15;12-9-2-1-8-7(10(9)14(17)18)3-4-13(5-6-15)11(8)16;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12;1-5-6(9(12)15-2)3-4-7(10)8(5)11(13)14;1-4-5(8(11)12)2-3-6(9)7(4)10(13)14;1-5-4-6(9)2-3-7(5)8(10)11;3*1-2/h2-7,10H,8-9,11H2,1H3,(H,28,31);1-6,9,28H,7-8,10H2,(H,26,29);2-5H,6-7H2,1H3;2-5H,6-7,15H2,1H3;1-4,15H,5-6H2;1-4H;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11);3*1-2H3
InChIKeyJVTKAHBENIHULB-UHFFFAOYSA-N
MW2719.29 g/mol
LogP26.40
Rot. Bonds27

About 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate

2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate (PubChem CID 159038579) has the molecular formula C119H108Cl9F8N13O33 and a molecular weight of 2719.29 g/mol. Its IUPAC name is 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate
PubChem CID159038579
Molecular FormulaC119H108Cl9F8N13O33
Molecular Weight2719.29 g/mol
Exact Mass2713.42
IUPAC Name2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate
SMILESCC.CC.CC.CC(=O)OCCn1ccc2c(N)c(Cl)ccc2c1=O.CC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c(Cl)ccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1C.Cc1c(C(=O)O)ccc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)ccc1C(=O)O.O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.O=c1c2ccc(Cl)c([N+](=O)[O-])c2ccn1CCO.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12
InChIInChI=1S/C22H17ClF4N2O4.C20H15ClF4N2O3.C13H11ClN2O5.C13H13ClN2O3.C11H9ClN2O4.C9H4ClNO4.C9H8ClNO4.C8H6ClNO4.C8H7ClO2.3C2H6/c1-12(30)33-9-8-29-7-6-14-15(21(29)32)3-4-17(23)20(14)28-19(31)11-13-2-5-18(24)16(10-13)22(25,26)27;21-15-3-2-13-12(5-6-27(7-8-28)19(13)30)18(15)26-17(29)10-11-1-4-16(22)14(9-11)20(23,24)25;1-8(17)21-7-6-15-5-4-9-10(13(15)18)2-3-11(14)12(9)16(19)20;1-8(17)19-7-6-16-5-4-9-10(13(16)18)2-3-11(14)12(9)15;12-9-2-1-8-7(10(9)14(17)18)3-4-13(5-6-15)11(8)16;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12;1-5-6(9(12)15-2)3-4-7(10)8(5)11(13)14;1-4-5(8(11)12)2-3-6(9)7(4)10(13)14;1-5-4-6(9)2-3-7(5)8(10)11;3*1-2/h2-7,10H,8-9,11H2,1H3,(H,28,31);1-6,9,28H,7-8,10H2,(H,26,29);2-5H,6-7H2,1H3;2-5H,6-7,15H2,1H3;1-4,15H,5-6H2;1-4H;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11);3*1-2H3
InChIKeyJVTKAHBENIHULB-UHFFFAOYSA-N
XLogP26.40
TPSA660.39 Ų
H-Bond Donors7
H-Bond Acceptors37
Rotatable Bonds27
Heavy Atoms182
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002719.29
LogP ≤ 526.40
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1037

Computed Properties (RDKit)

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

Analyze 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate?
The IUPAC name of 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate (CID 159038579) is 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate.
What is the SMILES notation for 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate?
The canonical SMILES for 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate is CC.CC.CC.CC(=O)OCCn1ccc2c(N)c(Cl)ccc2c1=O.CC(=O)OCCn1ccc2c(NC(=O)Cc3ccc(F)c(C(F)(F)F)c3)c(Cl)ccc2c1=O.CC(=O)OCCn1ccc2c([N+](=O)[O-])c(Cl)ccc2c1=O.COC(=O)c1ccc(Cl)c([N+](=O)[O-])c1C.Cc1c(C(=O)O)ccc(Cl)c1[N+](=O)[O-].Cc1cc(Cl)ccc1C(=O)O.O=C(Cc1ccc(F)c(C(F)(F)F)c1)Nc1c(Cl)ccc2c(=O)n(CCO)ccc12.O=c1c2ccc(Cl)c([N+](=O)[O-])c2ccn1CCO.O=c1occc2c([N+](=O)[O-])c(Cl)ccc12.
What is the InChIKey of 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate?
The InChIKey is JVTKAHBENIHULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClF4N2O4.C20H15ClF4N2O3.C13H11ClN2O5.C13H13ClN2O3.C11H9ClN2O4.C9H4ClNO4.C9H8ClNO4.C8H6ClNO4.C8H7ClO2.3C2H6/c1-12(30)33-9-8-29-7-6-14-15(21(29)32)3-4-17(23)20(14)28-19(31)11-13-2-5-18(24)16(10-13)22(25,26)27;21-15-3-2-13-12(5-6-27(7-8-28)19(13)30)18(15)26-17(29)10-11-1-4-16(22)14(9-11)20(23,24)25;1-8(17)21-7-6-15-5-4-9-10(13(15)18)2-3-11(14)12(9)16(19)20;1-8(17)19-7-6-16-5-4-9-10(13(16)18)2-3-11(14)12(9)15;12-9-2-1-8-7(10(9)14(17)18)3-4-13(5-6-15)11(8)16;10-7-2-1-6-5(8(7)11(13)14)3-4-15-9(6)12;1-5-6(9(12)15-2)3-4-7(10)8(5)11(13)14;1-4-5(8(11)12)2-3-6(9)7(4)10(13)14;1-5-4-6(9)2-3-7(5)8(10)11;3*1-2/h2-7,10H,8-9,11H2,1H3,(H,28,31);1-6,9,28H,7-8,10H2,(H,26,29);2-5H,6-7H2,1H3;2-5H,6-7,15H2,1H3;1-4,15H,5-6H2;1-4H;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-4H,1H3,(H,10,11);3*1-2H3.
What are the key properties of 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate?
2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate has a molecular weight of 2719.29 g/mol, XLogP of 26.40, 27 rotatable bonds, 7 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-amino-6-chloro-1-oxoisoquinolin-2-yl)ethyl acetate;2-[6-chloro-5-[[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]amino]-1-oxoisoquinolin-2-yl]ethyl acetate;6-chloro-2-(2-hydroxyethyl)-5-nitroisoquinolin-1-one;N-[6-chloro-2-(2-hydroxyethyl)-1-oxoisoquinolin-5-yl]-2-[4-fluoro-3-(trifluoromethyl)phenyl]acetamide;4-chloro-2-methylbenzoic acid;4-chloro-2-methyl-3-nitrobenzoic acid;6-chloro-5-nitroisochromen-1-one;2-(6-chloro-5-nitro-1-oxoisoquinolin-2-yl)ethyl acetate;ethane;methyl 4-chloro-2-methyl-3-nitrobenzoate is sourced from PubChem (CID 159038579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).