3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione

C14H17N3O6 — CID 2866741

IUPAC3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(O)COc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H17N3O6/c1-14(2)12(19)16(13(20)15-14)7-9(18)8-23-11-6-4-3-5-10(11)17(21)22/h3-6,9,18H,7-8H2,1-2H3,(H,15,20)
InChIKeyQLBDDCMDYBXEAO-UHFFFAOYSA-N
MW323.31 g/mol
LogP0.66
Rot. Bonds6

About 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione

3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 2866741) has the molecular formula C14H17N3O6 and a molecular weight of 323.31 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID2866741
Molecular FormulaC14H17N3O6
Molecular Weight323.31 g/mol
Exact Mass323.11
IUPAC Name3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)NC(=O)N(CC(O)COc2ccccc2[N+](=O)[O-])C1=O
InChIInChI=1S/C14H17N3O6/c1-14(2)12(19)16(13(20)15-14)7-9(18)8-23-11-6-4-3-5-10(11)17(21)22/h3-6,9,18H,7-8H2,1-2H3,(H,15,20)
InChIKeyQLBDDCMDYBXEAO-UHFFFAOYSA-N
XLogP0.66
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione (CID 2866741) is 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)NC(=O)N(CC(O)COc2ccccc2[N+](=O)[O-])C1=O.
What is the InChIKey of 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is QLBDDCMDYBXEAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O6/c1-14(2)12(19)16(13(20)15-14)7-9(18)8-23-11-6-4-3-5-10(11)17(21)22/h3-6,9,18H,7-8H2,1-2H3,(H,15,20).
What are the key properties of 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione?
3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 323.31 g/mol, XLogP of 0.66, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(2-nitrophenoxy)propyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 2866741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).