(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate

C17H22N4O5 — CID 139678817

IUPAC(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
SMILESCCc1ccccc1OC(=O)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C17H22N4O5/c1-2-14-5-3-4-6-15(14)26-17(22)20-9-8-19(16(20)18-21(23)24)11-13-7-10-25-12-13/h3-6,13H,2,7-12H2,1H3
InChIKeyDZYIZJZUILXJIO-UHFFFAOYSA-N
MW362.39 g/mol
LogP1.95
Rot. Bonds5

About (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate

(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate (PubChem CID 139678817) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate.

Molecular Properties

Compound Name(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
PubChem CID139678817
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Name(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate
SMILESCCc1ccccc1OC(=O)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-]
InChIInChI=1S/C17H22N4O5/c1-2-14-5-3-4-6-15(14)26-17(22)20-9-8-19(16(20)18-21(23)24)11-13-7-10-25-12-13/h3-6,13H,2,7-12H2,1H3
InChIKeyDZYIZJZUILXJIO-UHFFFAOYSA-N
XLogP1.95
TPSA97.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', '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-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The IUPAC name of (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate (CID 139678817) is (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate.
What is the SMILES notation for (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The canonical SMILES for (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate is CCc1ccccc1OC(=O)N1CCN(CC2CCOC2)C1=N[N+](=O)[O-].
What is the InChIKey of (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
The InChIKey is DZYIZJZUILXJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-2-14-5-3-4-6-15(14)26-17(22)20-9-8-19(16(20)18-21(23)24)11-13-7-10-25-12-13/h3-6,13H,2,7-12H2,1H3.
What are the key properties of (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate?
(2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 1.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylphenyl) 2-nitroimino-3-(oxolan-3-ylmethyl)imidazolidine-1-carboxylate is sourced from PubChem (CID 139678817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).