3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid

C11H17N3O5 — CID 18529172

IUPAC3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid
SMILESCCC1C(=O)OCC1Cc1cncn1C.O=[N+]([O-])O
InChIInChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)
InChIKeyPRZXEPJJHQYOGF-UHFFFAOYSA-N
MW271.27 g/mol
LogP0.81
Rot. Bonds3

About 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid

3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid (PubChem CID 18529172) has the molecular formula C11H17N3O5 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid.

Molecular Properties

Compound Name3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid
PubChem CID18529172
Molecular FormulaC11H17N3O5
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid
SMILESCCC1C(=O)OCC1Cc1cncn1C.O=[N+]([O-])O
InChIInChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4)
InChIKeyPRZXEPJJHQYOGF-UHFFFAOYSA-N
XLogP0.81
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.81
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-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
The IUPAC name of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid (CID 18529172) is 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid.
What is the SMILES notation for 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
The canonical SMILES for 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid is CCC1C(=O)OCC1Cc1cncn1C.O=[N+]([O-])O.
What is the InChIKey of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
The InChIKey is PRZXEPJJHQYOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.HNO3/c1-3-10-8(6-15-11(10)14)4-9-5-12-7-13(9)2;2-1(3)4/h5,7-8,10H,3-4,6H2,1-2H3;(H,2,3,4).
What are the key properties of 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid?
3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid has a molecular weight of 271.27 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[(3-methylimidazol-4-yl)methyl]oxolan-2-one;nitric acid is sourced from PubChem (CID 18529172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).