2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride

C69H50Br6Cl6F3N19O13S — CID 159826412

IUPAC2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride
SMILESCC(C)O.NC=O.Nc1cc(Br)ccc1C(=O)O.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1Br.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br.O=c1[nH]cnc2cc(Br)c([N+](=O)[O-])cc12.O=c1[nH]cnc2cc(Br)ccc12
InChIInChI=1S/C14H7BrClFN4O2.C14H9BrClFN4.C8H3BrClN3O2.C8H4BrN3O3.C8H5BrN2O.C7H6BrNO2.C6H5ClFN.C3H8O.CH3NO.Cl2OS/c15-9-5-12-8(4-13(9)21(22)23)14(19-6-18-12)20-7-1-2-11(17)10(16)3-7;15-9-5-13-8(4-12(9)18)14(20-6-19-13)21-7-1-2-11(17)10(16)3-7;9-5-2-6-4(1-7(5)13(14)15)8(10)12-3-11-6;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-3(2)4;2-1-3;1-4(2)3/h1-6H,(H,18,19,20);1-6H,18H2,(H,19,20,21);1-3H;1-3H,(H,10,11,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;3-4H,1-2H3;1H,(H2,2,3);
InChIKeyNMWVJGNTEIXGCG-UHFFFAOYSA-N
MW2134.48 g/mol
LogP19.90
Rot. Bonds8

About 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride

2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride (PubChem CID 159826412) has the molecular formula C69H50Br6Cl6F3N19O13S and a molecular weight of 2134.48 g/mol. Its IUPAC name is 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride.

Molecular Properties

Compound Name2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride
PubChem CID159826412
Molecular FormulaC69H50Br6Cl6F3N19O13S
Molecular Weight2134.48 g/mol
Exact Mass2124.67
IUPAC Name2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride
SMILESCC(C)O.NC=O.Nc1cc(Br)ccc1C(=O)O.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1Br.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br.O=c1[nH]cnc2cc(Br)c([N+](=O)[O-])cc12.O=c1[nH]cnc2cc(Br)ccc12
InChIInChI=1S/C14H7BrClFN4O2.C14H9BrClFN4.C8H3BrClN3O2.C8H4BrN3O3.C8H5BrN2O.C7H6BrNO2.C6H5ClFN.C3H8O.CH3NO.Cl2OS/c15-9-5-12-8(4-13(9)21(22)23)14(19-6-18-12)20-7-1-2-11(17)10(16)3-7;15-9-5-13-8(4-12(9)18)14(20-6-19-13)21-7-1-2-11(17)10(16)3-7;9-5-2-6-4(1-7(5)13(14)15)8(10)12-3-11-6;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-3(2)4;2-1-3;1-4(2)3/h1-6H,(H,18,19,20);1-6H,18H2,(H,19,20,21);1-3H;1-3H,(H,10,11,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;3-4H,1-2H3;1H,(H2,2,3);
InChIKeyNMWVJGNTEIXGCG-UHFFFAOYSA-N
XLogP19.90
TPSA518.07 Ų
H-Bond Donors10
H-Bond Acceptors25
Rotatable Bonds8
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002134.48
LogP ≤ 519.90
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride?
The IUPAC name of 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride (CID 159826412) is 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride.
What is the SMILES notation for 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride?
The canonical SMILES for 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride is CC(C)O.NC=O.Nc1cc(Br)ccc1C(=O)O.Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br.Nc1ccc(F)c(Cl)c1.O=S(Cl)Cl.O=[N+]([O-])c1cc2c(Cl)ncnc2cc1Br.O=[N+]([O-])c1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1Br.O=c1[nH]cnc2cc(Br)c([N+](=O)[O-])cc12.O=c1[nH]cnc2cc(Br)ccc12.
What is the InChIKey of 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride?
The InChIKey is NMWVJGNTEIXGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClFN4O2.C14H9BrClFN4.C8H3BrClN3O2.C8H4BrN3O3.C8H5BrN2O.C7H6BrNO2.C6H5ClFN.C3H8O.CH3NO.Cl2OS/c15-9-5-12-8(4-13(9)21(22)23)14(19-6-18-12)20-7-1-2-11(17)10(16)3-7;15-9-5-13-8(4-12(9)18)14(20-6-19-13)21-7-1-2-11(17)10(16)3-7;9-5-2-6-4(1-7(5)13(14)15)8(10)12-3-11-6;9-5-2-6-4(1-7(5)12(14)15)8(13)11-3-10-6;9-5-1-2-6-7(3-5)10-4-11-8(6)12;8-4-1-2-5(7(10)11)6(9)3-4;7-5-3-4(9)1-2-6(5)8;1-3(2)4;2-1-3;1-4(2)3/h1-6H,(H,18,19,20);1-6H,18H2,(H,19,20,21);1-3H;1-3H,(H,10,11,13);1-4H,(H,10,11,12);1-3H,9H2,(H,10,11);1-3H,9H2;3-4H,1-2H3;1H,(H2,2,3);.
What are the key properties of 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride?
2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride has a molecular weight of 2134.48 g/mol, XLogP of 19.90, 8 rotatable bonds, 10 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromobenzoic acid;7-bromo-N-(3-chloro-4-fluorophenyl)-6-nitroquinazolin-4-amine;7-bromo-4-N-(3-chloro-4-fluorophenyl)quinazoline-4,6-diamine;7-bromo-4-chloro-6-nitroquinazoline;7-bromo-6-nitro-3H-quinazolin-4-one;7-bromo-3H-quinazolin-4-one;3-chloro-4-fluoroaniline;formamide;propan-2-ol;thionyl dichloride is sourced from PubChem (CID 159826412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).