2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate

C13H15N3O4 — CID 52951918

IUPAC2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate
SMILESO=C(OCCN1CCN/C1=C\[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15N3O4/c17-13(11-4-2-1-3-5-11)20-9-8-15-7-6-14-12(15)10-16(18)19/h1-5,10,14H,6-9H2/b12-10+
InChIKeyLTLGXJSUHTUJPX-ZRDIBKRKSA-N
MW277.28 g/mol
LogP0.82
Rot. Bonds5

About 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate

2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate (PubChem CID 52951918) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate.

Molecular Properties

Compound Name2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate
PubChem CID52951918
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Name2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate
SMILESO=C(OCCN1CCN/C1=C\[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H15N3O4/c17-13(11-4-2-1-3-5-11)20-9-8-15-7-6-14-12(15)10-16(18)19/h1-5,10,14H,6-9H2/b12-10+
InChIKeyLTLGXJSUHTUJPX-ZRDIBKRKSA-N
XLogP0.82
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 50.82
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 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate?
The IUPAC name of 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate (CID 52951918) is 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate.
What is the SMILES notation for 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate?
The canonical SMILES for 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate is O=C(OCCN1CCN/C1=C\[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate?
The InChIKey is LTLGXJSUHTUJPX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H15N3O4/c17-13(11-4-2-1-3-5-11)20-9-8-15-7-6-14-12(15)10-16(18)19/h1-5,10,14H,6-9H2/b12-10+.
What are the key properties of 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate?
2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate has a molecular weight of 277.28 g/mol, XLogP of 0.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E)-2-(nitromethylidene)imidazolidin-1-yl]ethyl benzoate is sourced from PubChem (CID 52951918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).