1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole

C16H12N4O4 — CID 174944724

IUPAC1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
SMILESCc1ccc(-n2c([N+](=O)[O-])cnc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N4O4/c1-11-2-6-13(7-3-11)18-15(20(23)24)10-17-16(18)12-4-8-14(9-5-12)19(21)22/h2-10H,1H3
InChIKeyNYVPHYVQDAEYSS-UHFFFAOYSA-N
MW324.30 g/mol
LogP3.66
Rot. Bonds4

About 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole

1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole (PubChem CID 174944724) has the molecular formula C16H12N4O4 and a molecular weight of 324.30 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole.

Molecular Properties

Compound Name1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
PubChem CID174944724
Molecular FormulaC16H12N4O4
Molecular Weight324.30 g/mol
Exact Mass324.09
IUPAC Name1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole
SMILESCc1ccc(-n2c([N+](=O)[O-])cnc2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N4O4/c1-11-2-6-13(7-3-11)18-15(20(23)24)10-17-16(18)12-4-8-14(9-5-12)19(21)22/h2-10H,1H3
InChIKeyNYVPHYVQDAEYSS-UHFFFAOYSA-N
XLogP3.66
TPSA104.10 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
3,4-bis(4-nitrophenyl)-1H-1,2,4-triazol-5-one
CID 58533287
1-[1-(4-methylphenyl)-4-(4-nitrophenyl)pyrazol-3-yl]ethanone
CID 16680427
4-[2,5-bis(4-methylphenyl)-4-(4-nitrophenyl)pyrrolo[3,2-b]pyrrol-1-yl]aniline
CID 134566023
3,5-bis(4-nitrophenyl)-4-(4-tritylphenyl)-1,2,4-triazole
CID 141475132
2-methyl-1-(4-nitrophenyl)-5-(trifluoromethyl)imidazole
CID 22989693
4-(4-methylphenyl)-3,5-bis(3-nitrophenyl)-1,2,4-triazole
CID 135062809
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole?
The IUPAC name of 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole (CID 174944724) is 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole.
What is the SMILES notation for 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole?
The canonical SMILES for 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole is Cc1ccc(-n2c([N+](=O)[O-])cnc2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole?
The InChIKey is NYVPHYVQDAEYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O4/c1-11-2-6-13(7-3-11)18-15(20(23)24)10-17-16(18)12-4-8-14(9-5-12)19(21)22/h2-10H,1H3.
What are the key properties of 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole?
1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole has a molecular weight of 324.30 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5-nitro-2-(4-nitrophenyl)imidazole is sourced from PubChem (CID 174944724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).