6-pentylimino-1,3-diazinane-2,4-dione

C9H15N3O2 — CID 137253059

IUPAC6-pentylimino-1,3-diazinane-2,4-dione
SMILESCCCCC/N=C1\CC(=O)NC(=O)N1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-10-7-6-8(13)12-9(14)11-7/h2-6H2,1H3,(H2,10,11,12,13,14)
InChIKeyQSPFHTLBUCPOHN-UHFFFAOYSA-N
MW197.24 g/mol
LogP0.80
Rot. Bonds4

About 6-pentylimino-1,3-diazinane-2,4-dione

6-pentylimino-1,3-diazinane-2,4-dione (PubChem CID 137253059) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is 6-pentylimino-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name6-pentylimino-1,3-diazinane-2,4-dione
PubChem CID137253059
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name6-pentylimino-1,3-diazinane-2,4-dione
SMILESCCCCC/N=C1\CC(=O)NC(=O)N1
InChIInChI=1S/C9H15N3O2/c1-2-3-4-5-10-7-6-8(13)12-9(14)11-7/h2-6H2,1H3,(H2,10,11,12,13,14)
InChIKeyQSPFHTLBUCPOHN-UHFFFAOYSA-N
XLogP0.80
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-pentylimino-1,3-diazinane-2,4-dione?
The IUPAC name of 6-pentylimino-1,3-diazinane-2,4-dione (CID 137253059) is 6-pentylimino-1,3-diazinane-2,4-dione.
What is the SMILES notation for 6-pentylimino-1,3-diazinane-2,4-dione?
The canonical SMILES for 6-pentylimino-1,3-diazinane-2,4-dione is CCCCC/N=C1\CC(=O)NC(=O)N1.
What is the InChIKey of 6-pentylimino-1,3-diazinane-2,4-dione?
The InChIKey is QSPFHTLBUCPOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O2/c1-2-3-4-5-10-7-6-8(13)12-9(14)11-7/h2-6H2,1H3,(H2,10,11,12,13,14).
What are the key properties of 6-pentylimino-1,3-diazinane-2,4-dione?
6-pentylimino-1,3-diazinane-2,4-dione has a molecular weight of 197.24 g/mol, XLogP of 0.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentylimino-1,3-diazinane-2,4-dione is sourced from PubChem (CID 137253059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).