2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide

C17H12N6O8 — CID 4661288

IUPAC2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N6O8/c24-15(9-20-10-18-16(22(27)28)17(20)23(29)30)19-11-6-12(21(25)26)8-14(7-11)31-13-4-2-1-3-5-13/h1-8,10H,9H2,(H,19,24)
InChIKeyVDIJECJEMCBPPP-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.04
Rot. Bonds8

About 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide

2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide (PubChem CID 4661288) has the molecular formula C17H12N6O8 and a molecular weight of 428.32 g/mol. Its IUPAC name is 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide.

Molecular Properties

Compound Name2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide
PubChem CID4661288
Molecular FormulaC17H12N6O8
Molecular Weight428.32 g/mol
Exact Mass428.07
IUPAC Name2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide
SMILESO=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N6O8/c24-15(9-20-10-18-16(22(27)28)17(20)23(29)30)19-11-6-12(21(25)26)8-14(7-11)31-13-4-2-1-3-5-13/h1-8,10H,9H2,(H,19,24)
InChIKeyVDIJECJEMCBPPP-UHFFFAOYSA-N
XLogP3.04
TPSA185.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

N-(3-nitro-5-phenoxyphenyl)-2-(9-oxoacridin-10-yl)acetamide
CID 15995562
2-(4-bromo-3-methylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19517205
N-(3-nitro-5-phenoxyphenyl)pyridine-4-carboxamide
CID 4223458
2-(3,5-dimethylpyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19525830
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-2-(9-oxoacridin-10-yl)acetamide
CID 46498530
2-(5-methyl-3-nitropyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
CID 19521318
1-[2-[3-(4-methoxyphenoxy)-5-nitroanilino]-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502619
2-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]acetamide
CID 19525531
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19515738
N-[3-(2-methoxyphenoxy)-5-nitrophenyl]-2-(3-methylpyrazol-1-yl)acetamide
CID 19517005
2-(3-nitrophenoxy)-N-(3-phenoxyphenyl)acetamide
CID 51480450
2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]acetamide
CID 19519455

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide?
The IUPAC name of 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide (CID 4661288) is 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide.
What is the SMILES notation for 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide?
The canonical SMILES for 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide is O=C(Cn1cnc([N+](=O)[O-])c1[N+](=O)[O-])Nc1cc(Oc2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide?
The InChIKey is VDIJECJEMCBPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O8/c24-15(9-20-10-18-16(22(27)28)17(20)23(29)30)19-11-6-12(21(25)26)8-14(7-11)31-13-4-2-1-3-5-13/h1-8,10H,9H2,(H,19,24).
What are the key properties of 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide?
2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide has a molecular weight of 428.32 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dinitroimidazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)acetamide is sourced from PubChem (CID 4661288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).