1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole

C17H14N4O5 — CID 71475904

IUPAC1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole
SMILESCc1nc(-c2ccc(Oc3ccccc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])n1C
InChIInChI=1S/C17H14N4O5/c1-11-18-16(17(19(11)2)21(24)25)12-8-9-15(14(10-12)20(22)23)26-13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyJXRFEICDAUUACG-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.00
Rot. Bonds5

About 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole

1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole (PubChem CID 71475904) has the molecular formula C17H14N4O5 and a molecular weight of 354.32 g/mol. Its IUPAC name is 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole.

Molecular Properties

Compound Name1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole
PubChem CID71475904
Molecular FormulaC17H14N4O5
Molecular Weight354.32 g/mol
Exact Mass354.10
IUPAC Name1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole
SMILESCc1nc(-c2ccc(Oc3ccccc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])n1C
InChIInChI=1S/C17H14N4O5/c1-11-18-16(17(19(11)2)21(24)25)12-8-9-15(14(10-12)20(22)23)26-13-6-4-3-5-7-13/h3-10H,1-2H3
InChIKeyJXRFEICDAUUACG-UHFFFAOYSA-N
XLogP4.00
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
sodium 3-nitro-4-phenoxybenzenesulfinate
CID 24941763
3-cyclobutyl-1-(3-nitro-4-phenoxyphenyl)imidazo[1,5-a]pyrazin-8-amine
CID 44539191
1-(4-methylphenoxy)-2-nitrobenzene
CID 3377310
(3-nitro-4-phenoxyphenyl)-phenylmethanone
CID 3531975
[4-[4-(5-methyl-1,2,4-oxadiazol-3-yl)phenoxy]-3-nitrophenyl]-phenylmethanone
CID 18197474
4-hydroxy-2-(3-nitro-4-phenoxyphenyl)-3aH-[1,3]thiazolo[5,4-d]pyrimidine
CID 67212971
[1-[4-(4-acetylpiperazin-1-yl)cyclohexyl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]carbamic acid
CID 90102116
1-(1-tert-butylpiperidin-4-yl)-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 154592150
1-[1-(2-aminoethyl)piperidin-4-yl]-3-(3-nitro-4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 90148365
2-[3-(2,4-dinitrophenoxy)phenyl]-1,3-benzothiazole
CID 126255565
propyl 3-nitro-4-phenoxybenzoate
CID 59878183

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole?
The IUPAC name of 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole (CID 71475904) is 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole.
What is the SMILES notation for 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole?
The canonical SMILES for 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole is Cc1nc(-c2ccc(Oc3ccccc3)c([N+](=O)[O-])c2)c([N+](=O)[O-])n1C.
What is the InChIKey of 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole?
The InChIKey is JXRFEICDAUUACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O5/c1-11-18-16(17(19(11)2)21(24)25)12-8-9-15(14(10-12)20(22)23)26-13-6-4-3-5-7-13/h3-10H,1-2H3.
What are the key properties of 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole?
1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole has a molecular weight of 354.32 g/mol, XLogP of 4.00, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-5-nitro-4-(3-nitro-4-phenoxyphenyl)imidazole is sourced from PubChem (CID 71475904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).