1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione

C9H13ClN2O3 — CID 170533519

IUPAC1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)CN1C(=O)CC(=O)N(Cl)C1=O
InChIInChI=1S/C9H13ClN2O3/c1-3-6(2)5-11-7(13)4-8(14)12(10)9(11)15/h6H,3-5H2,1-2H3
InChIKeyFJBICJDUSZSQDN-UHFFFAOYSA-N
MW232.67 g/mol
LogP1.37
Rot. Bonds3

About 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione

1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione (PubChem CID 170533519) has the molecular formula C9H13ClN2O3 and a molecular weight of 232.67 g/mol. Its IUPAC name is 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione
PubChem CID170533519
Molecular FormulaC9H13ClN2O3
Molecular Weight232.67 g/mol
Exact Mass232.06
IUPAC Name1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione
SMILESCCC(C)CN1C(=O)CC(=O)N(Cl)C1=O
InChIInChI=1S/C9H13ClN2O3/c1-3-6(2)5-11-7(13)4-8(14)12(10)9(11)15/h6H,3-5H2,1-2H3
InChIKeyFJBICJDUSZSQDN-UHFFFAOYSA-N
XLogP1.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.67
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione (CID 170533519) is 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione is CCC(C)CN1C(=O)CC(=O)N(Cl)C1=O.
What is the InChIKey of 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is FJBICJDUSZSQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O3/c1-3-6(2)5-11-7(13)4-8(14)12(10)9(11)15/h6H,3-5H2,1-2H3.
What are the key properties of 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione?
1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 232.67 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(2-methylbutyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 170533519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).