acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane

C88H136BrClIN13O24 — CID 161058119

IUPACacetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane
SMILESC.CC(=O)O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1=O.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.Cc1ccc(CBr)cc1C.[H]/N=N/N=NCl
InChIInChI=1S/C23H30N4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C9H11Br.C2H4O2.CH3I.CH4.ClHN4/c1-7-32-21(28)19-17-13-25(22(29)33-23(4,5)6)11-15(3)20(17)26(24-19)12-16-8-9-18(27(30)31)14(2)10-16;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-3-4-9(6-10)5-8(7)2;1-2(3)4;1-2;;1-3-5-4-2/h8-10,15H,7,11-13H2,1-6H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;3-5H,6H2,1-2H3;1H3,(H,3,4);1H3;1H4;2H/b;;;;;;;;;4-2+,5-3?
InChIKeySVGWDYRUKGCRAE-UFTZSOMFSA-N
MW2002.38 g/mol
LogP17.49
Rot. Bonds12

About acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane

acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane (PubChem CID 161058119) has the molecular formula C88H136BrClIN13O24 and a molecular weight of 2002.38 g/mol. Its IUPAC name is acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane.

Molecular Properties

Compound Nameacetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane
PubChem CID161058119
Molecular FormulaC88H136BrClIN13O24
Molecular Weight2002.38 g/mol
Exact Mass1999.77
IUPAC Nameacetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane
SMILESC.CC(=O)O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1=O.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.Cc1ccc(CBr)cc1C.[H]/N=N/N=NCl
InChIInChI=1S/C23H30N4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C9H11Br.C2H4O2.CH3I.CH4.ClHN4/c1-7-32-21(28)19-17-13-25(22(29)33-23(4,5)6)11-15(3)20(17)26(24-19)12-16-8-9-18(27(30)31)14(2)10-16;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-3-4-9(6-10)5-8(7)2;1-2(3)4;1-2;;1-3-5-4-2/h8-10,15H,7,11-13H2,1-6H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;3-5H,6H2,1-2H3;1H3,(H,3,4);1H3;1H4;2H/b;;;;;;;;;4-2+,5-3?
InChIKeySVGWDYRUKGCRAE-UFTZSOMFSA-N
XLogP17.49
TPSA466.43 Ų
H-Bond Donors2
H-Bond Acceptors28
Rotatable Bonds12
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002002.38
LogP ≤ 517.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane?
The IUPAC name of acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane (CID 161058119) is acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane.
What is the SMILES notation for acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane?
The canonical SMILES for acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane is C.CC(=O)O.CC(C)(C)OC(=O)N1CCC(=O)CC1.CC1CN(C(=O)OC(C)(C)C)CCC1=O.CCOC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CC(C)C1=O.CCOC(=O)C1=NCC2=C1CN(C(=O)OC(C)(C)C)CC2C.CCOC(=O)c1nn(Cc2ccc([N+](=O)[O-])c(C)c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.Cc1ccc(CBr)cc1C.[H]/N=N/N=NCl.
What is the InChIKey of acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane?
The InChIKey is SVGWDYRUKGCRAE-UFTZSOMFSA-N. The full InChI is InChI=1S/C23H30N4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C9H11Br.C2H4O2.CH3I.CH4.ClHN4/c1-7-32-21(28)19-17-13-25(22(29)33-23(4,5)6)11-15(3)20(17)26(24-19)12-16-8-9-18(27(30)31)14(2)10-16;1-6-21-14(19)13-12-9-18(15(20)22-16(3,4)5)8-10(2)11(12)7-17-13;1-6-21-13(19)12(18)10-8-16(7-9(2)11(10)17)14(20)22-15(3,4)5;1-8-7-12(6-5-9(8)13)10(14)15-11(2,3)4;1-10(2,3)14-9(13)11-6-4-8(12)5-7-11;1-7-3-4-9(6-10)5-8(7)2;1-2(3)4;1-2;;1-3-5-4-2/h8-10,15H,7,11-13H2,1-6H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;3-5H,6H2,1-2H3;1H3,(H,3,4);1H3;1H4;2H/b;;;;;;;;;4-2+,5-3?.
What are the key properties of acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane?
acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane has a molecular weight of 2002.38 g/mol, XLogP of 17.49, 12 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-(bromomethyl)-1,2-dimethylbenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-methyl-4-nitrophenyl)methyl]-6,7-dihydro-4H-pyrazolo[4,5-c]pyridine-3,5-dicarboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1,4,6,7-tetrahydropyrrolo[3,4-c]pyridine-3,5-dicarboxylate;tert-butyl 3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate;chloro(diazenyl)diazene;iodomethane;methane is sourced from PubChem (CID 161058119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).