3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal

C8H9NO3 — CID 64836243

IUPAC3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal
SMILESO=CCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C8H9NO3/c10-3-1-2-9-7(11)5-4-6(5)8(9)12/h3,5-6H,1-2,4H2
InChIKeyKQKWXYBKBTZLJC-UHFFFAOYSA-N
MW167.16 g/mol
LogP-0.42
Rot. Bonds3

About 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal

3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal (PubChem CID 64836243) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal.

Molecular Properties

Compound Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal
PubChem CID64836243
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal
SMILESO=CCCN1C(=O)C2CC2C1=O
InChIInChI=1S/C8H9NO3/c10-3-1-2-9-7(11)5-4-6(5)8(9)12/h3,5-6H,1-2,4H2
InChIKeyKQKWXYBKBTZLJC-UHFFFAOYSA-N
XLogP-0.42
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 5-0.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(6-Fluorohex-1-yl)-3-azabicyclo[3.1 .0]hexane-2,4-dione
CID 23289981
3-(3-Fluorobutyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 127013201
3-(3-Fluoropropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 131036106
3-Butyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 13758766
3-n-Heptyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 23289980
7-(2,4-Dioxo-3-azabicyclo[3.1.0]hexan-3-yl)heptanal
CID 23289990
(1S,5R)-3-butan-2-yl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 54403464
3-Propan-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 57846482
3-(2-Methylpropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 58799543
(1R,5S)-3-ethyl-6-methyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 59880292
(1S,5R)-3-propan-2-yl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 60011566
3-(3-Hydroxypropyl)-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 61206960

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal?
The IUPAC name of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal (CID 64836243) is 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal.
What is the SMILES notation for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal?
The canonical SMILES for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal is O=CCCN1C(=O)C2CC2C1=O.
What is the InChIKey of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal?
The InChIKey is KQKWXYBKBTZLJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-3-1-2-9-7(11)5-4-6(5)8(9)12/h3,5-6H,1-2,4H2.
What are the key properties of 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal?
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal has a molecular weight of 167.16 g/mol, XLogP of -0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)propanal is sourced from PubChem (CID 64836243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).