ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate

C21H16N8O10 — CID 5305437

IUPACethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
SMILESCCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1c1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N8O10/c1-2-39-21(30)25-10-9-24(16-6-4-14(27(33)34)12-18(16)29(37)38)20(25)19-22-7-8-23(19)15-5-3-13(26(31)32)11-17(15)28(35)36/h3-12,20H,2H2,1H3
InChIKeyBCPNTROHFZDUJZ-UHFFFAOYSA-N
MW540.41 g/mol
LogP3.95
Rot. Bonds8

About ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate

ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate (PubChem CID 5305437) has the molecular formula C21H16N8O10 and a molecular weight of 540.41 g/mol. Its IUPAC name is ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
PubChem CID5305437
Molecular FormulaC21H16N8O10
Molecular Weight540.41 g/mol
Exact Mass540.10
IUPAC Nameethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
SMILESCCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1c1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C21H16N8O10/c1-2-39-21(30)25-10-9-24(16-6-4-14(27(33)34)12-18(16)29(37)38)20(25)19-22-7-8-23(19)15-5-3-13(26(31)32)11-17(15)28(35)36/h3-12,20H,2H2,1H3
InChIKeyBCPNTROHFZDUJZ-UHFFFAOYSA-N
XLogP3.95
TPSA223.16 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.41
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

ethyl (2S)-3-(4-nitrophenyl)-2-[1-(4-nitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate
CID 42584186
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CID 72540853
ethyl 1-(2,4-dinitrophenyl)-5-methylpyrazole-4-carboxylate
CID 25220454
ethyl (1S,4S,6R,7S,9S)-8-(2,4-dinitrophenyl)-8-azatetracyclo[4.3.0.02,4.03,7]nonane-9-carboxylate
CID 54770514
diethyl 4,12-bis(2,4-dinitrophenyl)-2,4,5,8,11,12-hexazatricyclo[7.3.0.03,7]dodeca-1,3(7),5,8,10-pentaene-6,10-dicarboxylate
CID 5211636
2-(2-ethylimidazol-1-yl)-5-nitroaniline
CID 55080396
ethyl 7-(4-nitrophenoxy)-3aH-imidazo[2,1-b][1,3]benzothiazole-3-carboxylate
CID 118395548
ethyl 3-(chloromethyl)-1-(2,4-dinitrophenyl)pyrazole-4-carboxylate
CID 11485026
2-(2,4-dinitrophenyl)acetic acid;ethyl 2-(2,4-dinitrophenyl)acetate
CID 173386473
ethyl 2-[2-(2,4-dinitrophenyl)-3-oxo-1H-pyrazol-4-yl]acetate
CID 125451206
ethyl 4-(2-chloro-4-nitrophenyl)piperazine-1-carboxylate
CID 5302992
4-(2-ethylimidazol-1-yl)-N,N-dimethyl-3-nitrobenzamide
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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
The IUPAC name of ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate (CID 5305437) is ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate.
What is the SMILES notation for ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
The canonical SMILES for ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate is CCOC(=O)N1C=CN(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1c1nccn1-c1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
The InChIKey is BCPNTROHFZDUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N8O10/c1-2-39-21(30)25-10-9-24(16-6-4-14(27(33)34)12-18(16)29(37)38)20(25)19-22-7-8-23(19)15-5-3-13(26(31)32)11-17(15)28(35)36/h3-12,20H,2H2,1H3.
What are the key properties of ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate?
ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate has a molecular weight of 540.41 g/mol, XLogP of 3.95, 8 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2,4-dinitrophenyl)-2-[1-(2,4-dinitrophenyl)imidazol-2-yl]-2H-imidazole-1-carboxylate is sourced from PubChem (CID 5305437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).