sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride

C81H96Br8Cl6F10N17NaO19S — CID 172959603

IUPACsodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride
SMILESC.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.N[N-]O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1cccc(Br)c1F.O=C(/C=N/O)Nc1cccc(Br)c1F.O=C1Nc2c(ccc(Br)c2F)C1=O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.[2H]CF.[2H]CF.[H]/N=C/N.[Na+]
InChIInChI=1S/C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H8O.C2H4O2.C2H6O.2CH3F.CH4N2.4CH4.Cl2OS.H3N2O.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;1-3(2)4;1-2(3)4;1-2-3;2*1-2;2-1-3;;;;;1-4(2)3;1-2-3;/h10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H3;1H,(H3,2,3);4*1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;2*1D;;;;;;;;
InChIKeyYROSCTBMGNELKQ-IOXVKPRGSA-N
MW2710.76 g/mol
LogP21.32
Rot. Bonds5

About sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride

sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride (PubChem CID 172959603) has the molecular formula C81H96Br8Cl6F10N17NaO19S and a molecular weight of 2710.76 g/mol. Its IUPAC name is sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride.

Molecular Properties

Compound Namesodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride
PubChem CID172959603
Molecular FormulaC81H96Br8Cl6F10N17NaO19S
Molecular Weight2710.76 g/mol
Exact Mass2698.83
IUPAC Namesodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride
SMILESC.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.N[N-]O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1cccc(Br)c1F.O=C(/C=N/O)Nc1cccc(Br)c1F.O=C1Nc2c(ccc(Br)c2F)C1=O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.[2H]CF.[2H]CF.[H]/N=C/N.[Na+]
InChIInChI=1S/C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H8O.C2H4O2.C2H6O.2CH3F.CH4N2.4CH4.Cl2OS.H3N2O.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;1-3(2)4;1-2(3)4;1-2-3;2*1-2;2-1-3;;;;;1-4(2)3;1-2-3;/h10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H3;1H,(H3,2,3);4*1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;2*1D;;;;;;;;
InChIKeyYROSCTBMGNELKQ-IOXVKPRGSA-N
XLogP21.32
TPSA621.81 Ų
H-Bond Donors17
H-Bond Acceptors26
Rotatable Bonds5
Heavy Atoms143
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002710.76
LogP ≤ 521.32
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride?
The IUPAC name of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride (CID 172959603) is sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride.
What is the SMILES notation for sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride?
The canonical SMILES for sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride is C.C.C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.Fc1c(Br)c(Cl)cc2c(Cl)ncnc12.N[N-]O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1cccc(Br)c1F.O=C(/C=N/O)Nc1cccc(Br)c1F.O=C1Nc2c(ccc(Br)c2F)C1=O.O=S(Cl)Cl.O=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]cnc2c(F)c(Br)c(Cl)cc12.[2H]CF.[2H]CF.[H]/N=C/N.[Na+].
What is the InChIKey of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride?
The InChIKey is YROSCTBMGNELKQ-IOXVKPRGSA-N. The full InChI is InChI=1S/C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H8O.C2H4O2.C2H6O.2CH3F.CH4N2.4CH4.Cl2OS.H3N2O.Na/c1-9(2,3)13-8(12)11-6-4-10-5-7-11;9-5-4(10)1-3-7(6(5)12)13-2-14-8(3)11;9-5-4(10)1-3-7(6(5)11)12-2-13-8(3)14;9-5-2-1-3-6(8(5)10)12-7(13)4-11-14;9-4-2-1-3-6(5(4)10)11-8(13)7(3)12;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;7-4-2-1-3-5(6(4)8)9(10)11;7-4-2-1-3-5(9)6(4)8;1-3(2)4;1-2(3)4;1-2-3;2*1-2;2-1-3;;;;;1-4(2)3;1-2-3;/h10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);1-3H;1-3H,9H2;3-4H,1-2H3;1H3,(H,3,4);3H,2H2,1H3;2*1H3;1H,(H3,2,3);4*1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;2*1D;;;;;;;;.
What are the key properties of sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride?
sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride has a molecular weight of 2710.76 g/mol, XLogP of 21.32, 5 rotatable bonds, 17 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;3-bromo-2-fluoroaniline;6-bromo-7-fluoro-1H-indole-2,3-dione;1-bromo-2-fluoro-3-nitrobenzene;(2E)-N-(3-bromo-2-fluorophenyl)-2-hydroxyiminoacetamide;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;methane;methanimidamide;propan-2-ol;thionyl dichloride is sourced from PubChem (CID 172959603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).