5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

C12H17BrN2O3 — CID 14630

IUPAC5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyZGVCLZRQOUEZHG-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.07
Rot. Bonds5

About 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione

5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 14630) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
PubChem CID14630
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione
SMILESC=C(Br)CC1(C(C)CCC)C(=O)NC(=O)NC1=O
InChIInChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18)
InChIKeyZGVCLZRQOUEZHG-UHFFFAOYSA-N
XLogP2.07
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione (CID 14630) is 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione is C=C(Br)CC1(C(C)CCC)C(=O)NC(=O)NC1=O.
What is the InChIKey of 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZGVCLZRQOUEZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-4-5-7(2)12(6-8(3)13)9(16)14-11(18)15-10(12)17/h7H,3-6H2,1-2H3,(H2,14,15,16,17,18).
What are the key properties of 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione?
5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 317.18 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-bromoprop-2-enyl)-5-pentan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 14630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).