acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride

C79H113Cl4IN9O37P — CID 157371111

About acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride

acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride (PubChem CID 157371111) has the molecular formula C79H113Cl4IN9O37P and a molecular weight of 2080.49 g/mol. Its IUPAC name is acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride.

Molecular Properties

• Compound Name: acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride
• PubChem CID: 157371111
• Molecular Formula: C79H113Cl4IN9O37P
• Molecular Weight: 2080.49 g/mol
• Exact Mass: 2077.48
• IUPAC Name: acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride
• SMILES: C.C.C.C.C.C.C.C.CC(=O)O.CC(=O)O.CI.COC(=O)c1c(N)cc(OC)c2c1OCCO2.COC(=O)c1c([N+](=O)[O-])cc(OC)c2c1OCCO2.COC(=O)c1ccc(O)c2c1OCCO2.COC(=O)c1ccc(OC)c2c1OCCO2.COc1cc2nc[nH]c(=O)c2c2c1OCCO2.COc1cc2ncnc(Cl)c2c2c1OCCO2.O=P(Cl)(Cl)Cl.O=[N+]([O-])O.[H]/N=C/N
• InChI: InChI=1S/C11H9ClN2O3.C11H10N2O4.C11H11NO7.C11H13NO5.C11H12O5.C10H10O5.2C2H4O2.CH3I.CH4N2.8CH4.Cl3OP.HNO3/c1-15-7-4-6-8(11(12)14-5-13-6)10-9(7)16-2-3-17-10;1-15-7-4-6-8(11(14)13-5-12-6)10-9(7)16-2-3-17-10;1-16-7-5-6(12(14)15)8(11(13)17-2)10-9(7)18-3-4-19-10;1-14-7-5-6(12)8(11(13)15-2)10-9(7)16-3-4-17-10;1-13-8-4-3-7(11(12)14-2)9-10(8)16-6-5-15-9;1-13-10(12)6-2-3-7(11)9-8(6)14-4-5-15-9;2*1-2(3)4;1-2;2-1-3;;;;;;;;;1-5(2,3)4;2-1(3)4/h4-5H,2-3H2,1H3;4-5H,2-3H2,1H3,(H,12,13,14);5H,3-4H2,1-2H3;5H,3-4,12H2,1-2H3;3-4H,5-6H2,1-2H3;2-3,11H,4-5H2,1H3;2*1H3,(H,3,4);1H3;1H,(H3,2,3);8*1H4;;(H,2,3,4)
• InChIKey: UQNQUOSYGWGLJD-UHFFFAOYSA-N
• XLogP: 15.30
• TPSA: 627.94 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 39
• Rotatable Bonds: 10
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2080.49
LogP ≤ 5	15.30
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride?

The IUPAC name of acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride (CID 157371111) is acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride.

What is the SMILES notation for acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride?

The canonical SMILES for acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride is C.C.C.C.C.C.C.C.CC(=O)O.CC(=O)O.CI.COC(=O)c1c(N)cc(OC)c2c1OCCO2.COC(=O)c1c([N+](=O)[O-])cc(OC)c2c1OCCO2.COC(=O)c1ccc(O)c2c1OCCO2.COC(=O)c1ccc(OC)c2c1OCCO2.COc1cc2nc[nH]c(=O)c2c2c1OCCO2.COc1cc2ncnc(Cl)c2c2c1OCCO2.O=P(Cl)(Cl)Cl.O=[N+]([O-])O.[H]/N=C/N.

What is the InChIKey of acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride?

The InChIKey is UQNQUOSYGWGLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN2O3.C11H10N2O4.C11H11NO7.C11H13NO5.C11H12O5.C10H10O5.2C2H4O2.CH3I.CH4N2.8CH4.Cl3OP.HNO3/c1-15-7-4-6-8(11(12)14-5-13-6)10-9(7)16-2-3-17-10;1-15-7-4-6-8(11(14)13-5-12-6)10-9(7)16-2-3-17-10;1-16-7-5-6(12(14)15)8(11(13)17-2)10-9(7)18-3-4-19-10;1-14-7-5-6(12)8(11(13)15-2)10-9(7)16-3-4-17-10;1-13-8-4-3-7(11(12)14-2)9-10(8)16-6-5-15-9;1-13-10(12)6-2-3-7(11)9-8(6)14-4-5-15-9;2*1-2(3)4;1-2;2-1-3;;;;;;;;;1-5(2,3)4;2-1(3)4/h4-5H,2-3H2,1H3;4-5H,2-3H2,1H3,(H,12,13,14);5H,3-4H2,1-2H3;5H,3-4,12H2,1-2H3;3-4H,5-6H2,1-2H3;2-3,11H,4-5H2,1H3;2*1H3,(H,3,4);1H3;1H,(H3,2,3);8*1H4;;(H,2,3,4).

What are the key properties of acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride?

acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride has a molecular weight of 2080.49 g/mol, XLogP of 15.30, 10 rotatable bonds, 8 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;10-chloro-5-methoxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinazoline;iodomethane;methane;methanimidamide;5-methoxy-3,9-dihydro-2H-[1,4]dioxino[2,3-f]quinazolin-10-one;methyl 6-amino-8-methoxy-2,3-dihydro-1,4-benzodioxine-5-carboxylate;methyl 5-hydroxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-8-carboxylate;methyl 8-methoxy-6-nitro-2,3-dihydro-1,4-benzodioxine-5-carboxylate;nitric acid;phosphoryl trichloride is sourced from PubChem (CID 157371111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).