5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

C18H15N3O6 — CID 17397810

IUPAC5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H15N3O6/c1-18(12-4-7-14-15(8-12)27-10-26-14)16(22)20(17(23)19-18)9-11-2-5-13(6-3-11)21(24)25/h2-8H,9-10H2,1H3,(H,19,23)
InChIKeyPGQXOELMGBFKNC-UHFFFAOYSA-N
MW369.33 g/mol
LogP2.29
Rot. Bonds4

About 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione

5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (PubChem CID 17397810) has the molecular formula C18H15N3O6 and a molecular weight of 369.33 g/mol. Its IUPAC name is 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
PubChem CID17397810
Molecular FormulaC18H15N3O6
Molecular Weight369.33 g/mol
Exact Mass369.10
IUPAC Name5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
SMILESCC1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O
InChIInChI=1S/C18H15N3O6/c1-18(12-4-7-14-15(8-12)27-10-26-14)16(22)20(17(23)19-18)9-11-2-5-13(6-3-11)21(24)25/h2-8H,9-10H2,1H3,(H,19,23)
InChIKeyPGQXOELMGBFKNC-UHFFFAOYSA-N
XLogP2.29
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
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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Related Compounds

(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7180260
(5S)-5-(1,3-benzodioxol-5-yl)-3-(1,3-benzodioxol-5-ylmethyl)-5-methylimidazolidine-2,4-dione
CID 7359238
(5R)-5-(1,3-benzodioxol-5-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7359271
5-(1,3-benzodioxol-5-yl)-3-[(4-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17400223
4-[[(4R)-4-(1,3-benzodioxol-5-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 7692013
(5S)-5-(1,3-benzodioxol-5-ylmethyl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione
CID 8659250
5-(1,3-benzodioxol-5-yl)-3-[(3-chlorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 17450276
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-pyrazol-1-ylphenyl)methyl]imidazolidine-2,4-dione
CID 16610811
(5S)-3-(1,3-benzodioxol-5-ylmethyl)-5-(3,4-difluorophenyl)-5-methylimidazolidine-2,4-dione
CID 25437321
(5S)-3-[(4-chlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 7242913
3-[(3,4-dichlorophenyl)methyl]-5-methyl-5-(4-nitrophenyl)imidazolidine-2,4-dione
CID 42964351
(5S)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[(4-fluorophenyl)methyl]-5-methylimidazolidine-2,4-dione
CID 7595168

Frequently Asked Questions

What is the IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The IUPAC name of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione (CID 17397810) is 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is CC1(c2ccc3c(c2)OCO3)NC(=O)N(Cc2ccc([N+](=O)[O-])cc2)C1=O.
What is the InChIKey of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
The InChIKey is PGQXOELMGBFKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O6/c1-18(12-4-7-14-15(8-12)27-10-26-14)16(22)20(17(23)19-18)9-11-2-5-13(6-3-11)21(24)25/h2-8H,9-10H2,1H3,(H,19,23).
What are the key properties of 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione?
5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione has a molecular weight of 369.33 g/mol, XLogP of 2.29, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-benzodioxol-5-yl)-5-methyl-3-[(4-nitrophenyl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 17397810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).