3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione

C14H16N4O8 — CID 3318733

IUPAC3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H16N4O8/c1-14(2)12(20)16(13(21)15-14)6-9(19)7-26-11-4-3-8(17(22)23)5-10(11)18(24)25/h3-5,9,19H,6-7H2,1-2H3,(H,15,21)
InChIKeyJOWNVSFNESNSHE-UHFFFAOYSA-N
MW368.30 g/mol
LogP0.57
Rot. Bonds7

About 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione

3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 3318733) has the molecular formula C14H16N4O8 and a molecular weight of 368.30 g/mol. Its IUPAC name is 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID3318733
Molecular FormulaC14H16N4O8
Molecular Weight368.30 g/mol
Exact Mass368.10
IUPAC Name3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H16N4O8/c1-14(2)12(20)16(13(21)15-14)6-9(19)7-26-11-4-3-8(17(22)23)5-10(11)18(24)25/h3-5,9,19H,6-7H2,1-2H3,(H,15,21)
InChIKeyJOWNVSFNESNSHE-UHFFFAOYSA-N
XLogP0.57
TPSA165.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'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-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione (CID 3318733) is 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is JOWNVSFNESNSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O8/c1-14(2)12(20)16(13(21)15-14)6-9(19)7-26-11-4-3-8(17(22)23)5-10(11)18(24)25/h3-5,9,19H,6-7H2,1-2H3,(H,15,21).
What are the key properties of 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 368.30 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 3318733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).