3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole

C9H12N4O3 — CID 14009815

IUPAC3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCN/C2=C\[N+](=O)[O-])on1
InChIInChI=1S/C9H12N4O3/c1-7-4-8(16-11-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+
InChIKeyDITLWLXENULZBZ-RMKNXTFCSA-N
MW224.22 g/mol
LogP0.46
Rot. Bonds3

About 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole

3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole (PubChem CID 14009815) has the molecular formula C9H12N4O3 and a molecular weight of 224.22 g/mol. Its IUPAC name is 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole.

Molecular Properties

Compound Name3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole
PubChem CID14009815
Molecular FormulaC9H12N4O3
Molecular Weight224.22 g/mol
Exact Mass224.09
IUPAC Name3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole
SMILESCc1cc(CN2CCN/C2=C\[N+](=O)[O-])on1
InChIInChI=1S/C9H12N4O3/c1-7-4-8(16-11-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+
InChIKeyDITLWLXENULZBZ-RMKNXTFCSA-N
XLogP0.46
TPSA84.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 50.46
H-Bond Donors ≤ 51
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 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole?
The IUPAC name of 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole (CID 14009815) is 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole.
What is the SMILES notation for 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole?
The canonical SMILES for 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole is Cc1cc(CN2CCN/C2=C\[N+](=O)[O-])on1.
What is the InChIKey of 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole?
The InChIKey is DITLWLXENULZBZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H12N4O3/c1-7-4-8(16-11-7)5-12-3-2-10-9(12)6-13(14)15/h4,6,10H,2-3,5H2,1H3/b9-6+.
What are the key properties of 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole?
3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole has a molecular weight of 224.22 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[[(2E)-2-(nitromethylidene)imidazolidin-1-yl]methyl]-1,2-oxazole is sourced from PubChem (CID 14009815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).