2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate

C90H87Cl6F9N16O28 — CID 172930529

About 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate

2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (PubChem CID 172930529) has the molecular formula C90H87Cl6F9N16O28 and a molecular weight of 2224.47 g/mol. Its IUPAC name is 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

Molecular Properties

• Compound Name: 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
• PubChem CID: 172930529
• Molecular Formula: C90H87Cl6F9N16O28
• Molecular Weight: 2224.47 g/mol
• Exact Mass: 2220.39
• IUPAC Name: 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate
• SMILES: CCOC(=O)/C=C(/C)N.CCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)c(F)cc2Cl)=NO1.CCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1.CCOC(=O)C1(C)CC(c2cc(N)c(F)cc2Cl)=NO1.CCOC(=O)C1(C)CC(c2cc([N+](=O)[O-])c(F)cc2Cl)=NO1.CN(C)c1nc(C(F)(F)F)cc(=O)o1.O=Cc1cc([N+](=O)[O-])c(F)cc1Cl.O=[N+]([O-])c1cc(/C=N/O)c(Cl)cc1F
• InChI: InChI=1S/C19H19ClFN3O5.C18H17ClFN3O5.C13H12ClFN2O5.C13H14ClFN2O3.C7H4ClFN2O3.C7H3ClFNO3.C7H7F3N2O2.C6H11NO2/c1-5-28-17(26)19(3)9-14(22-29-19)11-7-15(13(21)8-12(11)20)24-16(25)6-10(2)23(4)18(24)27;1-4-27-16(25)18(3)8-13(22-28-18)10-6-14(12(20)7-11(10)19)23-15(24)5-9(2)21-17(23)26;1-3-21-12(18)13(2)6-10(16-22-13)7-4-11(17(19)20)9(15)5-8(7)14;1-3-19-12(18)13(2)6-11(17-20-13)7-4-10(16)9(15)5-8(7)14;8-5-2-6(9)7(11(13)14)1-4(5)3-10-12;8-5-2-6(9)7(10(12)13)1-4(5)3-11;1-12(2)6-11-4(7(8,9)10)3-5(13)14-6;1-3-9-6(8)4-5(2)7/h6-8H,5,9H2,1-4H3;5-7H,4,8H2,1-3H3,(H,21,26);4-5H,3,6H2,1-2H3;4-5H,3,6,16H2,1-2H3;1-3,12H;1-3H;3H,1-2H3;4H,3,7H2,1-2H3/b;;;;10-3+;;;5-4-
• InChIKey: UQZAOMHBWFEKQS-KLRMMOSWSA-N
• XLogP: 15.42
• TPSA: 594.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 40
• Rotatable Bonds: 22
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2224.47
LogP ≤ 5	15.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?

The IUPAC name of 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate (CID 172930529) is 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate.

What is the SMILES notation for 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?

The canonical SMILES for 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is CCOC(=O)/C=C(/C)N.CCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C)[nH]c3=O)c(F)cc2Cl)=NO1.CCOC(=O)C1(C)CC(c2cc(-n3c(=O)cc(C)n(C)c3=O)c(F)cc2Cl)=NO1.CCOC(=O)C1(C)CC(c2cc(N)c(F)cc2Cl)=NO1.CCOC(=O)C1(C)CC(c2cc([N+](=O)[O-])c(F)cc2Cl)=NO1.CN(C)c1nc(C(F)(F)F)cc(=O)o1.O=Cc1cc([N+](=O)[O-])c(F)cc1Cl.O=[N+]([O-])c1cc(/C=N/O)c(Cl)cc1F.

What is the InChIKey of 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?

The InChIKey is UQZAOMHBWFEKQS-KLRMMOSWSA-N. The full InChI is InChI=1S/C19H19ClFN3O5.C18H17ClFN3O5.C13H12ClFN2O5.C13H14ClFN2O3.C7H4ClFN2O3.C7H3ClFNO3.C7H7F3N2O2.C6H11NO2/c1-5-28-17(26)19(3)9-14(22-29-19)11-7-15(13(21)8-12(11)20)24-16(25)6-10(2)23(4)18(24)27;1-4-27-16(25)18(3)8-13(22-28-18)10-6-14(12(20)7-11(10)19)23-15(24)5-9(2)21-17(23)26;1-3-21-12(18)13(2)6-10(16-22-13)7-4-11(17(19)20)9(15)5-8(7)14;1-3-19-12(18)13(2)6-11(17-20-13)7-4-10(16)9(15)5-8(7)14;8-5-2-6(9)7(11(13)14)1-4(5)3-10-12;8-5-2-6(9)7(10(12)13)1-4(5)3-11;1-12(2)6-11-4(7(8,9)10)3-5(13)14-6;1-3-9-6(8)4-5(2)7/h6-8H,5,9H2,1-4H3;5-7H,4,8H2,1-3H3,(H,21,26);4-5H,3,6H2,1-2H3;4-5H,3,6,16H2,1-2H3;1-3,12H;1-3H;3H,1-2H3;4H,3,7H2,1-2H3/b;;;;10-3+;;;5-4-.

What are the key properties of 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate?

2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate has a molecular weight of 2224.47 g/mol, XLogP of 15.42, 22 rotatable bonds, 4 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-fluoro-5-nitrobenzaldehyde;(NE)-N-[(2-chloro-4-fluoro-5-nitrophenyl)methylidene]hydroxylamine;2-(dimethylamino)-4-(trifluoromethyl)-1,3-oxazin-6-one;ethyl (Z)-3-aminobut-2-enoate;ethyl 3-(5-amino-2-chloro-4-fluorophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-5-(3,4-dimethyl-2,6-dioxopyrimidin-1-yl)-4-fluorophenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-[2-chloro-4-fluoro-5-(6-methyl-2,4-dioxo-1H-pyrimidin-3-yl)phenyl]-5-methyl-4H-1,2-oxazole-5-carboxylate;ethyl 3-(2-chloro-4-fluoro-5-nitrophenyl)-5-methyl-4H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 172930529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).