2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole

C11H14N6O4 — CID 166518535

IUPAC2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H14N6O4/c1-8-12-6-10(16(18)19)14(8)4-3-5-15-9(2)13-7-11(15)17(20)21/h6-7H,3-5H2,1-2H3
InChIKeyZIJUVLPEGDQNOR-UHFFFAOYSA-N
MW294.27 g/mol
LogP1.60
Rot. Bonds6

About 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole

2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole (PubChem CID 166518535) has the molecular formula C11H14N6O4 and a molecular weight of 294.27 g/mol. Its IUPAC name is 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole.

Molecular Properties

Compound Name2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole
PubChem CID166518535
Molecular FormulaC11H14N6O4
Molecular Weight294.27 g/mol
Exact Mass294.11
IUPAC Name2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole
SMILESCc1ncc([N+](=O)[O-])n1CCCn1c([N+](=O)[O-])cnc1C
InChIInChI=1S/C11H14N6O4/c1-8-12-6-10(16(18)19)14(8)4-3-5-15-9(2)13-7-11(15)17(20)21/h6-7H,3-5H2,1-2H3
InChIKeyZIJUVLPEGDQNOR-UHFFFAOYSA-N
XLogP1.60
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.27
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole?
The IUPAC name of 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole (CID 166518535) is 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole.
What is the SMILES notation for 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole?
The canonical SMILES for 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole is Cc1ncc([N+](=O)[O-])n1CCCn1c([N+](=O)[O-])cnc1C.
What is the InChIKey of 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole?
The InChIKey is ZIJUVLPEGDQNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O4/c1-8-12-6-10(16(18)19)14(8)4-3-5-15-9(2)13-7-11(15)17(20)21/h6-7H,3-5H2,1-2H3.
What are the key properties of 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole?
2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole has a molecular weight of 294.27 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[3-(2-methyl-5-nitroimidazol-1-yl)propyl]-5-nitroimidazole is sourced from PubChem (CID 166518535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).