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

C9H14N2O2 — CID 10773775

IUPAC3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCCCCN1NC(=O)C2CC2C1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-11-9(13)7-5-6(7)8(12)10-11/h6-7H,2-5H2,1H3,(H,10,12)
InChIKeyJQPGBQCBWJHLKD-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.30
Rot. Bonds3

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

3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (PubChem CID 10773775) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.

Molecular Properties

Compound Name3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
PubChem CID10773775
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
SMILESCCCCN1NC(=O)C2CC2C1=O
InChIInChI=1S/C9H14N2O2/c1-2-3-4-11-9(13)7-5-6(7)8(12)10-11/h6-7H,2-5H2,1H3,(H,10,12)
InChIKeyJQPGBQCBWJHLKD-UHFFFAOYSA-N
XLogP0.30
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-Prop-2-enyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10630894
3,4-Diazabicyclo[4.1.0]heptane-2,5-dione, 3,7,7-trimethyl-
CID 10702255
(+/-)-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-Hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85166730
3-(3-Methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85247290
3-(2-Methoxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85271865
3-Prop-2-ynyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 85287656
(1S,6R)-3-(2-hydroxyethyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511344
(1S,6R)-3-(2-methylpropyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10511637
(1S,6R)-3-(3-methylbut-2-enyl)-3,4-diazabicyclo[4.1.0]heptane-2,5-dione
CID 10726472

Frequently Asked Questions

What is the IUPAC name of 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The IUPAC name of 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione (CID 10773775) is 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione.
What is the SMILES notation for 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The canonical SMILES for 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is CCCCN1NC(=O)C2CC2C1=O.
What is the InChIKey of 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
The InChIKey is JQPGBQCBWJHLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-2-3-4-11-9(13)7-5-6(7)8(12)10-11/h6-7H,2-5H2,1H3,(H,10,12).
What are the key properties of 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione?
3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione has a molecular weight of 182.22 g/mol, XLogP of 0.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-3,4-diazabicyclo[4.1.0]heptane-2,5-dione is sourced from PubChem (CID 10773775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).