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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride

C103H115BBr9Cl7F12N21NaO24S — CID 172971022

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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride (PubChem CID 172971022) has the molecular formula C103H115BBr9Cl7F12N21NaO24S and a molecular weight of 3294.34 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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride.

Molecular Properties

• Compound Name: 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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride
• PubChem CID: 172971022
• Molecular Formula: C103H115BBr9Cl7F12N21NaO24S
• Molecular Weight: 3294.34 g/mol
• Exact Mass: 3280.85
• IUPAC Name: 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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride
• SMILES: C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COc1cccc(F)c1B(O)O.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+]
• InChI: InChI=1S/C17H19BrClFN4O2.C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H8BFO3.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H8O.C2H4O2.C2H6O.2CH3F.CH4N2.2CH4.Cl2OS.H3N2O.Na/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-9(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;1-12-6-4-2-3-5(9)7(6)8(10)11;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;/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);2-4,10-11H,1H3;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);2*1H4;;3H,1H2;/q;;;;;;;;;;;;;;;;;;;;-1;+1/b;;;;11-4+;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;2*1D
• InChIKey: NRYGZNBFKARPSJ-LMIMFSNUSA-N
• XLogP: 23.81
• TPSA: 730.06 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 34
• Rotatable Bonds: 8
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3294.34
LogP ≤ 5	23.81
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	34

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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride (CID 172971022) 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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride is C.C.CC(=O)O.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCNCC1.CC(C)O.CCO.COc1cccc(F)c1B(O)O.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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride?

The InChIKey is NRYGZNBFKARPSJ-LMIMFSNUSA-N. The full InChI is InChI=1S/C17H19BrClFN4O2.C9H18N2O2.C8H2BrCl2FN2.C8H3BrClFN2O.C8H6BrFN2O2.C8H3BrFNO2.C7H8BFO3.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C3H8O.C2H4O2.C2H6O.2CH3F.CH4N2.2CH4.Cl2OS.H3N2O.Na/c1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-9(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;1-12-6-4-2-3-5(9)7(6)8(10)11;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;/h8-9H,4-7H2,1-3H3;10H,4-7H2,1-3H3;1-2H;1-2H,(H,12,13,14);1-4,14H,(H,12,13);1-2H,(H,11,12,13);2-4,10-11H,1H3;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);2*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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride has a molecular weight of 3294.34 g/mol, XLogP of 23.81, 8 rotatable bonds, 19 hydrogen bond donors, and 34 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 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;deuterio(fluoro)methane;ethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methane;methanimidamide;propan-2-ol;thionyl dichloride is sourced from PubChem (CID 172971022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).