1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione

C15H17N3O5 — CID 132850712

IUPAC1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(C)(C[N+](=O)[O-])c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C15H17N3O5/c1-15(9-18(22)23,10-7-5-4-6-8-10)11-12(19)16(2)14(21)17(3)13(11)20/h4-8,11H,9H2,1-3H3
InChIKeyRCSQUZUZRCZESQ-UHFFFAOYSA-N
MW319.32 g/mol
LogP0.89
Rot. Bonds4

About 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione

1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione (PubChem CID 132850712) has the molecular formula C15H17N3O5 and a molecular weight of 319.32 g/mol. Its IUPAC name is 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione
PubChem CID132850712
Molecular FormulaC15H17N3O5
Molecular Weight319.32 g/mol
Exact Mass319.12
IUPAC Name1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione
SMILESCN1C(=O)C(C(C)(C[N+](=O)[O-])c2ccccc2)C(=O)N(C)C1=O
InChIInChI=1S/C15H17N3O5/c1-15(9-18(22)23,10-7-5-4-6-8-10)11-12(19)16(2)14(21)17(3)13(11)20/h4-8,11H,9H2,1-3H3
InChIKeyRCSQUZUZRCZESQ-UHFFFAOYSA-N
XLogP0.89
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione (CID 132850712) is 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione is CN1C(=O)C(C(C)(C[N+](=O)[O-])c2ccccc2)C(=O)N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione?
The InChIKey is RCSQUZUZRCZESQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5/c1-15(9-18(22)23,10-7-5-4-6-8-10)11-12(19)16(2)14(21)17(3)13(11)20/h4-8,11H,9H2,1-3H3.
What are the key properties of 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione?
1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione has a molecular weight of 319.32 g/mol, XLogP of 0.89, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(1-nitro-2-phenylpropan-2-yl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132850712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).