sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea

C74H72Br8Cl5F9N17NaO18 — CID 172988250

IUPACsodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea
SMILESC.CC(O)O.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Fc1c(Cl)c(Br)cc2c(Cl)nc(Cl)nc12.NC(N)=O.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=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]c(=O)c2cc(Br)c(Cl)c(F)c2[nH]1.[2H]CF.[Na+]
InChIInChI=1S/C11H22N2O2.C8HBrCl3FN2.C8H3BrClFN2O2.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C2H6O2.CH3F.CH4N2O.CH4.H3N2O.Na/c1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;9-3-1-2-6(5(13)4(3)10)14-8(12)15-7(2)11;9-3-1-2-6(5(11)4(3)10)12-8(15)13-7(2)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;1-2(3)4;1-2;2-1(3)4;;1-2-3;/h8-9,12H,6-7H2,1-5H3;1H;1H,(H2,12,13,14,15);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;2-4H,1H3;1H3;(H4,2,3,4);1H4;3H,1H2;/q;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;/t8-,9+;;;;;;;;;;;;;;/i;;;;;;;;;;1D;;;;
InChIKeyBIAUOBFRNACOSQ-UHNIJTIMSA-N
MW2498.97 g/mol
LogP16.82
Rot. Bonds5

About sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea

sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea (PubChem CID 172988250) has the molecular formula C74H72Br8Cl5F9N17NaO18 and a molecular weight of 2498.97 g/mol. Its IUPAC name is sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea.

Molecular Properties

Compound Namesodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea
PubChem CID172988250
Molecular FormulaC74H72Br8Cl5F9N17NaO18
Molecular Weight2498.97 g/mol
Exact Mass2487.70
IUPAC Namesodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea
SMILESC.CC(O)O.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Fc1c(Cl)c(Br)cc2c(Cl)nc(Cl)nc12.NC(N)=O.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=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]c(=O)c2cc(Br)c(Cl)c(F)c2[nH]1.[2H]CF.[Na+]
InChIInChI=1S/C11H22N2O2.C8HBrCl3FN2.C8H3BrClFN2O2.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C2H6O2.CH3F.CH4N2O.CH4.H3N2O.Na/c1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;9-3-1-2-6(5(13)4(3)10)14-8(12)15-7(2)11;9-3-1-2-6(5(11)4(3)10)12-8(15)13-7(2)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;1-2(3)4;1-2;2-1(3)4;;1-2-3;/h8-9,12H,6-7H2,1-5H3;1H;1H,(H2,12,13,14,15);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;2-4H,1H3;1H3;(H4,2,3,4);1H4;3H,1H2;/q;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;/t8-,9+;;;;;;;;;;;;;;/i;;;;;;;;;;1D;;;;
InChIKeyBIAUOBFRNACOSQ-UHNIJTIMSA-N
XLogP16.82
TPSA606.65 Ų
H-Bond Donors17
H-Bond Acceptors24
Rotatable Bonds5
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002498.97
LogP ≤ 516.82
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1024

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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Analyze sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea?
The IUPAC name of sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea (CID 172988250) is sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea.
What is the SMILES notation for sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea?
The canonical SMILES for sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea is C.CC(O)O.C[C@@H]1CNC[C@H](C)N1C(=O)OC(C)(C)C.Fc1c(Cl)c(Br)cc2c(Cl)nc(Cl)nc12.NC(N)=O.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=[N+]([O-])c1cccc(Br)c1F.O=c1[nH]c(=O)c2cc(Br)c(Cl)c(F)c2[nH]1.[2H]CF.[Na+].
What is the InChIKey of sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea?
The InChIKey is BIAUOBFRNACOSQ-UHNIJTIMSA-N. The full InChI is InChI=1S/C11H22N2O2.C8HBrCl3FN2.C8H3BrClFN2O2.C8H6BrFN2O2.C8H3BrFNO2.C7H4BrClFNO2.C7H5BrFNO2.C6H3BrFNO2.C6H5BrFN.C2H6O2.CH3F.CH4N2O.CH4.H3N2O.Na/c1-8-6-12-7-9(2)13(8)10(14)15-11(3,4)5;9-3-1-2-6(5(13)4(3)10)14-8(12)15-7(2)11;9-3-1-2-6(5(11)4(3)10)12-8(15)13-7(2)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;1-2(3)4;1-2;2-1(3)4;;1-2-3;/h8-9,12H,6-7H2,1-5H3;1H;1H,(H2,12,13,14,15);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;2-4H,1H3;1H3;(H4,2,3,4);1H4;3H,1H2;/q;;;;;;;;;;;;;-1;+1/b;;;11-4+;;;;;;;;;;;/t8-,9+;;;;;;;;;;;;;;/i;;;;;;;;;;1D;;;;.
What are the key properties of sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea?
sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea has a molecular weight of 2498.97 g/mol, XLogP of 16.82, 5 rotatable bonds, 17 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;amino(hydroxy)azanide;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;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;6-bromo-2,4,7-trichloro-8-fluoroquinazoline;tert-butyl (2S,6R)-2,6-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;ethane-1,1-diol;methane;urea is sourced from PubChem (CID 172988250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).