1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione

C23H24N6O14 — CID 21238505

IUPAC1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1CC(O)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O14/c1-23(2)21(32)24(9-15(30)11-42-19-5-3-13(26(34)35)7-17(19)28(38)39)22(33)25(23)10-16(31)12-43-20-6-4-14(27(36)37)8-18(20)29(40)41/h3-8,15-16,30-31H,9-12H2,1-2H3
InChIKeyWVYHBZGERUOQSU-UHFFFAOYSA-N
MW608.47 g/mol
LogP1.54
Rot. Bonds14

About 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione

1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione (PubChem CID 21238505) has the molecular formula C23H24N6O14 and a molecular weight of 608.47 g/mol. Its IUPAC name is 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione.

Molecular Properties

Compound Name1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
PubChem CID21238505
Molecular FormulaC23H24N6O14
Molecular Weight608.47 g/mol
Exact Mass608.14
IUPAC Name1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione
SMILESCC1(C)C(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1CC(O)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C23H24N6O14/c1-23(2)21(32)24(9-15(30)11-42-19-5-3-13(26(34)35)7-17(19)28(38)39)22(33)25(23)10-16(31)12-43-20-6-4-14(27(36)37)8-18(20)29(40)41/h3-8,15-16,30-31H,9-12H2,1-2H3
InChIKeyWVYHBZGERUOQSU-UHFFFAOYSA-N
XLogP1.54
TPSA272.10 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.47
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
The IUPAC name of 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione (CID 21238505) is 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione.
What is the SMILES notation for 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
The canonical SMILES for 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione is CC1(C)C(=O)N(CC(O)COc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])C(=O)N1CC(O)COc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
The InChIKey is WVYHBZGERUOQSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O14/c1-23(2)21(32)24(9-15(30)11-42-19-5-3-13(26(34)35)7-17(19)28(38)39)22(33)25(23)10-16(31)12-43-20-6-4-14(27(36)37)8-18(20)29(40)41/h3-8,15-16,30-31H,9-12H2,1-2H3.
What are the key properties of 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione?
1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione has a molecular weight of 608.47 g/mol, XLogP of 1.54, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(2,4-dinitrophenoxy)-2-hydroxypropyl]-5,5-dimethylimidazolidine-2,4-dione is sourced from PubChem (CID 21238505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).