(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione

C17H21N3O6 — CID 2105463

IUPAC(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
SMILESCC(C)C[C@@]1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIInChI=1S/C17H21N3O6/c1-10(2)6-17(3)15(21)19(16(22)18-17)7-11-4-13(20(23)24)5-12-8-25-9-26-14(11)12/h4-5,10H,6-9H2,1-3H3,(H,18,22)/t17-/m1/s1
InChIKeyKZUHWYWEXVHQAF-QGZVFWFLSA-N
MW363.37 g/mol
LogP2.32
Rot. Bonds5

About (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione

(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (PubChem CID 2105463) has the molecular formula C17H21N3O6 and a molecular weight of 363.37 g/mol. Its IUPAC name is (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
PubChem CID2105463
Molecular FormulaC17H21N3O6
Molecular Weight363.37 g/mol
Exact Mass363.14
IUPAC Name(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
SMILESCC(C)C[C@@]1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O
InChIInChI=1S/C17H21N3O6/c1-10(2)6-17(3)15(21)19(16(22)18-17)7-11-4-13(20(23)24)5-12-8-25-9-26-14(11)12/h4-5,10H,6-9H2,1-3H3,(H,18,22)/t17-/m1/s1
InChIKeyKZUHWYWEXVHQAF-QGZVFWFLSA-N
XLogP2.32
TPSA111.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.32
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

(5R)-5-hexyl-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 7639986
5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-(3-nitrophenyl)imidazolidine-2,4-dione
CID 43075626
5-(3,4-dichlorophenyl)-5-methyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 46633736
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 2667138
5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 5033670
(5S)-5-benzyl-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione
CID 2428105
N,3,3-trimethyl-N-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]butan-2-amine
CID 46594830
1-methylsulfonyl-4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
CID 27128463
1-[4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]piperazin-1-yl]ethanone
CID 9276123
(6-nitro-4H-1,3-benzodioxin-8-yl)methyl 2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 4021119
(4aS,8aS)-2-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 51565111
4-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]-2,3-dihydro-1,4-benzoxazine
CID 33449280

Frequently Asked Questions

What is the IUPAC name of (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione (CID 2105463) is (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is CC(C)C[C@@]1(C)NC(=O)N(Cc2cc([N+](=O)[O-])cc3c2OCOC3)C1=O.
What is the InChIKey of (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is KZUHWYWEXVHQAF-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H21N3O6/c1-10(2)6-17(3)15(21)19(16(22)18-17)7-11-4-13(20(23)24)5-12-8-25-9-26-14(11)12/h4-5,10H,6-9H2,1-3H3,(H,18,22)/t17-/m1/s1.
What are the key properties of (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 363.37 g/mol, XLogP of 2.32, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-methyl-5-(2-methylpropyl)-3-[(6-nitro-4H-1,3-benzodioxin-8-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 2105463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).