acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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

C85H129BrClIN14O26 — CID 157100154

IUPACacetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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(Cc2cccc([N+](=O)[O-])c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.O=[N+]([O-])c1cccc(CBr)c1.[H]/N=N/N=NCl
InChIInChI=1S/C22H28N4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H6BrNO2.C2H4O2.CH3I.CH4.ClHN4/c1-6-31-20(27)18-17-13-24(21(28)32-22(3,4)5)11-14(2)19(17)25(23-18)12-15-8-7-9-16(10-15)26(29)30;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;8-5-6-2-1-3-7(4-6)9(10)11;1-2(3)4;1-2;;1-3-5-4-2/h7-10,14H,6,11-13H2,1-5H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;1-4H,5H2;1H3,(H,3,4);1H3;1H4;2H/b;;;;;;;;;4-2+,5-3?
InChIKeyWVFRJOPDYNIDJE-UFTZSOMFSA-N
MW2005.30 g/mol
LogP16.47
Rot. Bonds13

About acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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 157100154) has the molecular formula C85H129BrClIN14O26 and a molecular weight of 2005.30 g/mol. Its IUPAC name is acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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 CID157100154
Molecular FormulaC85H129BrClIN14O26
Molecular Weight2005.30 g/mol
Exact Mass2002.71
IUPAC Nameacetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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(Cc2cccc([N+](=O)[O-])c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.O=[N+]([O-])c1cccc(CBr)c1.[H]/N=N/N=NCl
InChIInChI=1S/C22H28N4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H6BrNO2.C2H4O2.CH3I.CH4.ClHN4/c1-6-31-20(27)18-17-13-24(21(28)32-22(3,4)5)11-14(2)19(17)25(23-18)12-15-8-7-9-16(10-15)26(29)30;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;8-5-6-2-1-3-7(4-6)9(10)11;1-2(3)4;1-2;;1-3-5-4-2/h7-10,14H,6,11-13H2,1-5H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;1-4H,5H2;1H3,(H,3,4);1H3;1H4;2H/b;;;;;;;;;4-2+,5-3?
InChIKeyWVFRJOPDYNIDJE-UFTZSOMFSA-N
XLogP16.47
TPSA509.57 Ų
H-Bond Donors2
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms128
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002005.30
LogP ≤ 516.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1030

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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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 157100154) is acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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(Cc2cccc([N+](=O)[O-])c2)c2c1CN(C(=O)OC(C)(C)C)CC2C.CI.O=[N+]([O-])c1cccc(CBr)c1.[H]/N=N/N=NCl.
What is the InChIKey of acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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 WVFRJOPDYNIDJE-UFTZSOMFSA-N. The full InChI is InChI=1S/C22H28N4O6.C16H24N2O4.C15H23NO6.C11H19NO3.C10H17NO3.C7H6BrNO2.C2H4O2.CH3I.CH4.ClHN4/c1-6-31-20(27)18-17-13-24(21(28)32-22(3,4)5)11-14(2)19(17)25(23-18)12-15-8-7-9-16(10-15)26(29)30;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;8-5-6-2-1-3-7(4-6)9(10)11;1-2(3)4;1-2;;1-3-5-4-2/h7-10,14H,6,11-13H2,1-5H3;10H,6-9H2,1-5H3;9-10H,6-8H2,1-5H3;8H,5-7H2,1-4H3;4-7H2,1-3H3;1-4H,5H2;1H3,(H,3,4);1H3;1H4;2H/b;;;;;;;;;4-2+,5-3?.
What are the key properties of acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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 2005.30 g/mol, XLogP of 16.47, 13 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1-(bromomethyl)-3-nitrobenzene;tert-butyl 3-(2-ethoxy-2-oxoacetyl)-5-methyl-4-oxopiperidine-1-carboxylate;5-O-tert-butyl 3-O-ethyl 7-methyl-1-[(3-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 157100154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).