3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

C8H8N2O2 — CID 85287656

IUPAC3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESC#CCN1NC(=O)C2CC2C1=O
InChIInChI=1S/C8H8N2O2/c1-2-3-10-8(12)6-4-5(6)7(11)9-10/h1,5-6H,3-4H2,(H,9,11)
InChIKeyBQWVDCADPNKPJN-UHFFFAOYSA-N
MW164.16 g/mol
LogP-0.87
Rot. Bonds1

About 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione

3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 85287656) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID85287656
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESC#CCN1NC(=O)C2CC2C1=O
InChIInChI=1S/C8H8N2O2/c1-2-3-10-8(12)6-4-5(6)7(11)9-10/h1,5-6H,3-4H2,(H,9,11)
InChIKeyBQWVDCADPNKPJN-UHFFFAOYSA-N
XLogP-0.87
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-0.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Prop-2-enyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10630894
3-Butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10773775
(+/-)-3-(2-Methyl-2-propen-1-yl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10821240
3-Methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10844454
(+/-)-3-Isobutyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 19936397
3-(2-Methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85271865
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637
(1S,6R)-3-(2-methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10797567
(1S,6R)-3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10844750
(1S,6R)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 86311732
(1R,6S)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 86311733
(1S,6S)-3-methyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 98066561

Frequently Asked Questions

What is the IUPAC name of 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 85287656) is 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is C#CCN1NC(=O)C2CC2C1=O.
What is the InChIKey of 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is BQWVDCADPNKPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-2-3-10-8(12)6-4-5(6)7(11)9-10/h1,5-6H,3-4H2,(H,9,11).
What are the key properties of 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 164.16 g/mol, XLogP of -0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 85287656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).