2,5-dinitro-1H-imidazole;N-methylmethanamine

C5H9N5O4 — CID 175484751

IUPAC2,5-dinitro-1H-imidazole;N-methylmethanamine
SMILESCNC.O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C3H2N4O4.C2H7N/c8-6(9)2-1-4-3(5-2)7(10)11;1-3-2/h1H,(H,4,5);3H,1-2H3
InChIKeyQJLJFHQBGWFLLS-UHFFFAOYSA-N
MW203.16 g/mol
LogP0.06
Rot. Bonds2

About 2,5-dinitro-1H-imidazole;N-methylmethanamine

2,5-dinitro-1H-imidazole;N-methylmethanamine (PubChem CID 175484751) has the molecular formula C5H9N5O4 and a molecular weight of 203.16 g/mol. Its IUPAC name is 2,5-dinitro-1H-imidazole;N-methylmethanamine.

Molecular Properties

Compound Name2,5-dinitro-1H-imidazole;N-methylmethanamine
PubChem CID175484751
Molecular FormulaC5H9N5O4
Molecular Weight203.16 g/mol
Exact Mass203.07
IUPAC Name2,5-dinitro-1H-imidazole;N-methylmethanamine
SMILESCNC.O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1
InChIInChI=1S/C3H2N4O4.C2H7N/c8-6(9)2-1-4-3(5-2)7(10)11;1-3-2/h1H,(H,4,5);3H,1-2H3
InChIKeyQJLJFHQBGWFLLS-UHFFFAOYSA-N
XLogP0.06
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.16
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 2,5-dinitro-1H-imidazole;N-methylmethanamine?
The IUPAC name of 2,5-dinitro-1H-imidazole;N-methylmethanamine (CID 175484751) is 2,5-dinitro-1H-imidazole;N-methylmethanamine.
What is the SMILES notation for 2,5-dinitro-1H-imidazole;N-methylmethanamine?
The canonical SMILES for 2,5-dinitro-1H-imidazole;N-methylmethanamine is CNC.O=[N+]([O-])c1cnc([N+](=O)[O-])[nH]1.
What is the InChIKey of 2,5-dinitro-1H-imidazole;N-methylmethanamine?
The InChIKey is QJLJFHQBGWFLLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N4O4.C2H7N/c8-6(9)2-1-4-3(5-2)7(10)11;1-3-2/h1H,(H,4,5);3H,1-2H3.
What are the key properties of 2,5-dinitro-1H-imidazole;N-methylmethanamine?
2,5-dinitro-1H-imidazole;N-methylmethanamine has a molecular weight of 203.16 g/mol, XLogP of 0.06, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dinitro-1H-imidazole;N-methylmethanamine is sourced from PubChem (CID 175484751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).