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

C11H9N5O7 — CID 135205989

IUPAC5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole
SMILESCn1c(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cnc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O7/c1-13-8(5-12-11(13)16(21)22)6-23-10-3-2-7(14(17)18)4-9(10)15(19)20/h2-5H,6H2,1H3
InChIKeyLRJQZGXEGNOHBH-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.72
Rot. Bonds6

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

5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole (PubChem CID 135205989) has the molecular formula C11H9N5O7 and a molecular weight of 323.22 g/mol. Its IUPAC name is 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole.

Molecular Properties

Compound Name5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole
PubChem CID135205989
Molecular FormulaC11H9N5O7
Molecular Weight323.22 g/mol
Exact Mass323.05
IUPAC Name5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole
SMILESCn1c(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cnc1[N+](=O)[O-]
InChIInChI=1S/C11H9N5O7/c1-13-8(5-12-11(13)16(21)22)6-23-10-3-2-7(14(17)18)4-9(10)15(19)20/h2-5H,6H2,1H3
InChIKeyLRJQZGXEGNOHBH-UHFFFAOYSA-N
XLogP1.72
TPSA156.47 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.72
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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Frequently Asked Questions

What is the IUPAC name of 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole?
The IUPAC name of 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole (CID 135205989) is 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole.
What is the SMILES notation for 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole?
The canonical SMILES for 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole is Cn1c(COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])cnc1[N+](=O)[O-].
What is the InChIKey of 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole?
The InChIKey is LRJQZGXEGNOHBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O7/c1-13-8(5-12-11(13)16(21)22)6-23-10-3-2-7(14(17)18)4-9(10)15(19)20/h2-5H,6H2,1H3.
What are the key properties of 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole?
5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole has a molecular weight of 323.22 g/mol, XLogP of 1.72, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,4-dinitrophenoxy)methyl]-1-methyl-2-nitroimidazole is sourced from PubChem (CID 135205989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).