7-pentyl-1H-1,3-diazocine-2,4-dione

C11H16N2O2 — CID 131861700

IUPAC7-pentyl-1H-1,3-diazocine-2,4-dione
SMILESCCCCCC1=CNC(=O)NC(=O)C=C1
InChIInChI=1S/C11H16N2O2/c1-2-3-4-5-9-6-7-10(14)13-11(15)12-8-9/h6-8H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyRFLAXOXXPUUXFC-UHFFFAOYSA-N
MW208.26 g/mol
LogP1.85
Rot. Bonds4

About 7-pentyl-1H-1,3-diazocine-2,4-dione

7-pentyl-1H-1,3-diazocine-2,4-dione (PubChem CID 131861700) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is 7-pentyl-1H-1,3-diazocine-2,4-dione.

Molecular Properties

Compound Name7-pentyl-1H-1,3-diazocine-2,4-dione
PubChem CID131861700
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name7-pentyl-1H-1,3-diazocine-2,4-dione
SMILESCCCCCC1=CNC(=O)NC(=O)C=C1
InChIInChI=1S/C11H16N2O2/c1-2-3-4-5-9-6-7-10(14)13-11(15)12-8-9/h6-8H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyRFLAXOXXPUUXFC-UHFFFAOYSA-N
XLogP1.85
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 159979894
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CID 15598201
propyl hexanoate;pyrrole-2,5-dione
CID 174421276
hexanehydrazide;pyrrole-2,5-dione
CID 175186516
2,3-didecylcyclohexa-2,5-diene-1,4-dione;hydrochloride
CID 175360456
(2Z,6Z,9Z,13Z)-6,13-dipentyl-1,4,8,11-tetrazacyclotetradeca-2,4,6,9,11,13-hexaene-2,3,9,10-tetracarbonitrile
CID 5384324
5,5-dihexyl-1,3-diazinane-2,4,6-trione
CID 15536734
2-heptadecylcyclopenta-1,3-diene
CID 91156945
2,5-dipentylcyclohexa-2,5-diene-1,4-dione
CID 11149332
N-ethylhydroxylamine;pyrrole-2,5-dione
CID 174604531
pyrrole-2,5-dione;sulfane
CID 87579772

Frequently Asked Questions

What is the IUPAC name of 7-pentyl-1H-1,3-diazocine-2,4-dione?
The IUPAC name of 7-pentyl-1H-1,3-diazocine-2,4-dione (CID 131861700) is 7-pentyl-1H-1,3-diazocine-2,4-dione.
What is the SMILES notation for 7-pentyl-1H-1,3-diazocine-2,4-dione?
The canonical SMILES for 7-pentyl-1H-1,3-diazocine-2,4-dione is CCCCCC1=CNC(=O)NC(=O)C=C1.
What is the InChIKey of 7-pentyl-1H-1,3-diazocine-2,4-dione?
The InChIKey is RFLAXOXXPUUXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-2-3-4-5-9-6-7-10(14)13-11(15)12-8-9/h6-8H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 7-pentyl-1H-1,3-diazocine-2,4-dione?
7-pentyl-1H-1,3-diazocine-2,4-dione has a molecular weight of 208.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentyl-1H-1,3-diazocine-2,4-dione is sourced from PubChem (CID 131861700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).