1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen

C52H70N12O17 — CID 167590826

IUPAC1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen
SMILESC.C.C.COc1c(C)cc(-n2cnc(N)c2)cc1C(C)=O.COc1c(C)cc(N)cc1C(C)=O.COc1c(C)cc([N+](=O)[O-])cc1C(C)=O.COc1cc(-n2cnc([N+](=O)[O-])c2)cc(C(C)=O)c1OC.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O5.C13H15N3O2.C10H11NO4.C10H13NO2.C3H2N4O4.3CH4.2H2/c1-8(17)10-4-9(5-11(20-2)13(10)21-3)15-6-12(14-7-15)16(18)19;1-8-4-10(16-6-12(14)15-7-16)5-11(9(2)17)13(8)18-3;1-6-4-8(11(13)14)5-9(7(2)12)10(6)15-3;1-6-4-8(11)5-9(7(2)12)10(6)13-3;8-6(9)3-1-5(2-4-3)7(10)11;;;;;/h4-7H,1-3H3;4-7H,14H2,1-3H3;4-5H,1-3H3;4-5H,11H2,1-3H3;1-2H;3*1H4;2*1H
InChIKeyIKKLERJUUNQGPV-UHFFFAOYSA-N
MW1135.20 g/mol
LogP10.11
Rot. Bonds15

About 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen

1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen (PubChem CID 167590826) has the molecular formula C52H70N12O17 and a molecular weight of 1135.20 g/mol. Its IUPAC name is 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen.

Molecular Properties

Compound Name1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen
PubChem CID167590826
Molecular FormulaC52H70N12O17
Molecular Weight1135.20 g/mol
Exact Mass1134.50
IUPAC Name1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen
SMILESC.C.C.COc1c(C)cc(-n2cnc(N)c2)cc1C(C)=O.COc1c(C)cc(N)cc1C(C)=O.COc1c(C)cc([N+](=O)[O-])cc1C(C)=O.COc1cc(-n2cnc([N+](=O)[O-])c2)cc(C(C)=O)c1OC.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.[H][H].[H][H]
InChIInChI=1S/C13H13N3O5.C13H15N3O2.C10H11NO4.C10H13NO2.C3H2N4O4.3CH4.2H2/c1-8(17)10-4-9(5-11(20-2)13(10)21-3)15-6-12(14-7-15)16(18)19;1-8-4-10(16-6-12(14)15-7-16)5-11(9(2)17)13(8)18-3;1-6-4-8(11(13)14)5-9(7(2)12)10(6)15-3;1-6-4-8(11)5-9(7(2)12)10(6)13-3;8-6(9)3-1-5(2-4-3)7(10)11;;;;;/h4-7H,1-3H3;4-7H,14H2,1-3H3;4-5H,1-3H3;4-5H,11H2,1-3H3;1-2H;3*1H4;2*1H
InChIKeyIKKLERJUUNQGPV-UHFFFAOYSA-N
XLogP10.11
TPSA392.49 Ų
H-Bond Donors2
H-Bond Acceptors25
Rotatable Bonds15
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.20
LogP ≤ 510.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen with MolForge

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Related Compounds

1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
CID 167695180
N-cyclopentyl-2,3-dimethoxy-5-(4-nitroimidazol-1-yl)benzamide
CID 137363041
1-(5-amino-2,3-dimethoxyphenyl)ethanone
CID 142498186
1-(3,4-dimethoxyphenyl)-4-nitroimidazole
CID 53231877
1-(5-amino-2-methoxy-3-nitrophenyl)ethanone
CID 131574213
2,3-dimethoxy-5-nitrobenzoic acid
CID 12007954
3-(4-nitroimidazol-1-yl)aniline
CID 23906338
1-(3-fluoro-2-methoxy-5-nitrophenyl)ethanone
CID 117303485
4-methyl-1-(3,4,5-trimethoxyphenyl)imidazole
CID 147782659
N-bromo-1-(3,4-dimethoxy-5-methylphenyl)imidazol-4-amine
CID 163513532
butyl 2-chloro-5-(4-nitroimidazol-1-yl)benzoate
CID 53231879
1-[5-(4-aminoimidazol-1-yl)-2,3-dimethoxyphenyl]ethanone;[(2S)-1-(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)pyrrolidin-2-yl]methanol;1-[5-[4-[[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]imidazol-1-yl]-3-methoxy-2-methylphenyl]ethanone
CID 167711344

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen?
The IUPAC name of 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen (CID 167590826) is 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen.
What is the SMILES notation for 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen?
The canonical SMILES for 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen is C.C.C.COc1c(C)cc(-n2cnc(N)c2)cc1C(C)=O.COc1c(C)cc(N)cc1C(C)=O.COc1c(C)cc([N+](=O)[O-])cc1C(C)=O.COc1cc(-n2cnc([N+](=O)[O-])c2)cc(C(C)=O)c1OC.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.[H][H].[H][H].
What is the InChIKey of 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen?
The InChIKey is IKKLERJUUNQGPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5.C13H15N3O2.C10H11NO4.C10H13NO2.C3H2N4O4.3CH4.2H2/c1-8(17)10-4-9(5-11(20-2)13(10)21-3)15-6-12(14-7-15)16(18)19;1-8-4-10(16-6-12(14)15-7-16)5-11(9(2)17)13(8)18-3;1-6-4-8(11(13)14)5-9(7(2)12)10(6)15-3;1-6-4-8(11)5-9(7(2)12)10(6)13-3;8-6(9)3-1-5(2-4-3)7(10)11;;;;;/h4-7H,1-3H3;4-7H,14H2,1-3H3;4-5H,1-3H3;4-5H,11H2,1-3H3;1-2H;3*1H4;2*1H.
What are the key properties of 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen?
1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen has a molecular weight of 1135.20 g/mol, XLogP of 10.11, 15 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-aminoimidazol-1-yl)-2-methoxy-3-methylphenyl]ethanone;1-(5-amino-2-methoxy-3-methylphenyl)ethanone;1-[2,3-dimethoxy-5-(4-nitroimidazol-1-yl)phenyl]ethanone;1,4-dinitroimidazole;methane;1-(2-methoxy-3-methyl-5-nitrophenyl)ethanone;molecular hydrogen is sourced from PubChem (CID 167590826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).