4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole

C11H11N3O2 — CID 20685081

IUPAC4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)[nH]c1C
InChIInChI=1S/C11H11N3O2/c1-7-8(2)13-11(12-7)9-3-5-10(6-4-9)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKeyCQKXBPFGEVYAJN-UHFFFAOYSA-N
MW217.23 g/mol
LogP2.60
Rot. Bonds2

About 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole

4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole (PubChem CID 20685081) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole.

Molecular Properties

Compound Name4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
PubChem CID20685081
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole
SMILESCc1nc(-c2ccc([N+](=O)[O-])cc2)[nH]c1C
InChIInChI=1S/C11H11N3O2/c1-7-8(2)13-11(12-7)9-3-5-10(6-4-9)14(15)16/h3-6H,1-2H3,(H,12,13)
InChIKeyCQKXBPFGEVYAJN-UHFFFAOYSA-N
XLogP2.60
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-(4-methylphenyl)-5-(4-nitrophenyl)-1H-1,2,4-triazole
CID 135461909
2-(4-methoxyphenyl)-4-methyl-5-nitro-1H-imidazole
CID 135671327
methanol;bis(2-(4-nitrophenyl)-4,5-diphenyl-1H-imidazole)
CID 139060721
4-(4-nitrophenyl)-2-[4-[4-(4-nitrophenyl)-5-phenyl-1H-imidazol-2-yl]phenyl]-5-phenyl-1H-imidazole
CID 135420019
4,5-bis(4-iodophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 177443254
4,5-bis(4-chlorophenyl)-2-(4-nitrophenyl)-1H-imidazole
CID 2832814
4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]aniline
CID 141021158
4-[4-(4-aminophenyl)-2-[4-[4,5-bis(4-nitrophenyl)-1H-imidazol-2-yl]phenyl]-1H-imidazol-5-yl]aniline
CID 101105768
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
7,7-dimethyl-2-(4-nitrophenyl)-3H-furo[3,4-d]pyrimidine-4,5-dione
CID 141461953
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethyl 2-(4-nitrophenyl)-5-propyl-1H-imidazole-4-carboxylate
CID 66572243

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole?
The IUPAC name of 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole (CID 20685081) is 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole.
What is the SMILES notation for 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole?
The canonical SMILES for 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole is Cc1nc(-c2ccc([N+](=O)[O-])cc2)[nH]c1C.
What is the InChIKey of 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole?
The InChIKey is CQKXBPFGEVYAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c1-7-8(2)13-11(12-7)9-3-5-10(6-4-9)14(15)16/h3-6H,1-2H3,(H,12,13).
What are the key properties of 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole?
4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole has a molecular weight of 217.23 g/mol, XLogP of 2.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(4-nitrophenyl)-1H-imidazole is sourced from PubChem (CID 20685081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).