5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione

C13H13N3O5 — CID 132522237

IUPAC5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C13H13N3O5/c1-7-2-4-8(5-3-7)9(6-16(20)21)10-11(17)14-13(19)15-12(10)18/h2-5,9-10H,6H2,1H3,(H2,14,15,17,18,19)
InChIKeyMVRROSJGAHHQTI-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.34
Rot. Bonds4

About 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione

5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione (PubChem CID 132522237) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione
PubChem CID132522237
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione
SMILESCc1ccc(C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1
InChIInChI=1S/C13H13N3O5/c1-7-2-4-8(5-3-7)9(6-16(20)21)10-11(17)14-13(19)15-12(10)18/h2-5,9-10H,6H2,1H3,(H2,14,15,17,18,19)
InChIKeyMVRROSJGAHHQTI-UHFFFAOYSA-N
XLogP0.34
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.34
H-Bond Donors ≤ 52
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 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione (CID 132522237) is 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione is Cc1ccc(C(C[N+](=O)[O-])C2C(=O)NC(=O)NC2=O)cc1.
What is the InChIKey of 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione?
The InChIKey is MVRROSJGAHHQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-7-2-4-8(5-3-7)9(6-16(20)21)10-11(17)14-13(19)15-12(10)18/h2-5,9-10H,6H2,1H3,(H2,14,15,17,18,19).
What are the key properties of 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione?
5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione has a molecular weight of 291.26 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(4-methylphenyl)-2-nitroethyl]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 132522237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).