2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole

C12H11N5O7 — CID 21429102

IUPAC2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole
SMILESCCn1c([N+](=O)[O-])cnc1COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O7/c1-2-14-11(13-6-12(14)17(22)23)7-24-10-4-3-8(15(18)19)5-9(10)16(20)21/h3-6H,2,7H2,1H3
InChIKeyWTVRCSQZPVLUPM-UHFFFAOYSA-N
MW337.25 g/mol
LogP2.21
Rot. Bonds7

About 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole

2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole (PubChem CID 21429102) has the molecular formula C12H11N5O7 and a molecular weight of 337.25 g/mol. Its IUPAC name is 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole.

Molecular Properties

Compound Name2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole
PubChem CID21429102
Molecular FormulaC12H11N5O7
Molecular Weight337.25 g/mol
Exact Mass337.07
IUPAC Name2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole
SMILESCCn1c([N+](=O)[O-])cnc1COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N5O7/c1-2-14-11(13-6-12(14)17(22)23)7-24-10-4-3-8(15(18)19)5-9(10)16(20)21/h3-6H,2,7H2,1H3
InChIKeyWTVRCSQZPVLUPM-UHFFFAOYSA-N
XLogP2.21
TPSA156.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.25
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole
CID 21429120
5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429154
1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole
CID 21429106
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
CID 141424674
5-[(2,4-dinitrophenoxy)methyl]furan-2-carboxylic acid
CID 4681812
(1S)-1-[2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-5-nitrophenyl]ethanol
CID 104890302
1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
[4-[(5-chloro-1-methylimidazol-2-yl)methoxy]-3-nitrophenyl]methanol
CID 43326941
1-methylsulfonyl-5-nitro-2-[(4-nitrophenoxy)methyl]imidazole
CID 135207436
(2,4-dinitrophenyl) pentanoate
CID 71404931

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole?
The IUPAC name of 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole (CID 21429102) is 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole.
What is the SMILES notation for 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole?
The canonical SMILES for 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole is CCn1c([N+](=O)[O-])cnc1COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole?
The InChIKey is WTVRCSQZPVLUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O7/c1-2-14-11(13-6-12(14)17(22)23)7-24-10-4-3-8(15(18)19)5-9(10)16(20)21/h3-6H,2,7H2,1H3.
What are the key properties of 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole?
2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole has a molecular weight of 337.25 g/mol, XLogP of 2.21, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole is sourced from PubChem (CID 21429102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).