methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole

C12H16N6O6 — CID 87872377

IUPACmethyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole
SMILESCOC(=O)CC(C)(C)n1cnc([N+](=O)[O-])c1.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C9H13N3O4.C3H3N3O2/c1-9(2,4-8(13)16-3)11-5-7(10-6-11)12(14)15;7-6(8)3-1-4-2-5-3/h5-6H,4H2,1-3H3;1-2H,(H,4,5)
InChIKeyNPKPWQNBWNAQNR-UHFFFAOYSA-N
MW340.30 g/mol
LogP1.41
Rot. Bonds5

About methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole

methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole (PubChem CID 87872377) has the molecular formula C12H16N6O6 and a molecular weight of 340.30 g/mol. Its IUPAC name is methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole.

Molecular Properties

Compound Namemethyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole
PubChem CID87872377
Molecular FormulaC12H16N6O6
Molecular Weight340.30 g/mol
Exact Mass340.11
IUPAC Namemethyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole
SMILESCOC(=O)CC(C)(C)n1cnc([N+](=O)[O-])c1.O=[N+]([O-])c1cnc[nH]1
InChIInChI=1S/C9H13N3O4.C3H3N3O2/c1-9(2,4-8(13)16-3)11-5-7(10-6-11)12(14)15;7-6(8)3-1-4-2-5-3/h5-6H,4H2,1-3H3;1-2H,(H,4,5)
InChIKeyNPKPWQNBWNAQNR-UHFFFAOYSA-N
XLogP1.41
TPSA159.08 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
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 methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole?
The IUPAC name of methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole (CID 87872377) is methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole.
What is the SMILES notation for methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole?
The canonical SMILES for methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole is COC(=O)CC(C)(C)n1cnc([N+](=O)[O-])c1.O=[N+]([O-])c1cnc[nH]1.
What is the InChIKey of methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole?
The InChIKey is NPKPWQNBWNAQNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O4.C3H3N3O2/c1-9(2,4-8(13)16-3)11-5-7(10-6-11)12(14)15;7-6(8)3-1-4-2-5-3/h5-6H,4H2,1-3H3;1-2H,(H,4,5).
What are the key properties of methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole?
methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole has a molecular weight of 340.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-3-(4-nitroimidazol-1-yl)butanoate;5-nitro-1H-imidazole is sourced from PubChem (CID 87872377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).