1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde

C5H6N2O — CID 123172959

IUPAC1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
SMILESO=CC1=CN2CN1C2
InChIInChI=1S/C5H6N2O/c8-2-5-1-6-3-7(5)4-6/h1-2H,3-4H2
InChIKeyKIPPNBTVNSECLE-UHFFFAOYSA-N
MW110.12 g/mol
LogP-0.43
Rot. Bonds1

About 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde

1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde (PubChem CID 123172959) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
PubChem CID123172959
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Name1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
SMILESO=CC1=CN2CN1C2
InChIInChI=1S/C5H6N2O/c8-2-5-1-6-3-7(5)4-6/h1-2H,3-4H2
InChIKeyKIPPNBTVNSECLE-UHFFFAOYSA-N
XLogP-0.43
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 5-0.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,2,3-trimethyl-2H-imidazole-4-carbaldehyde
CID 23026362
2-(dimethylamino)-1,3-dimethyl-2H-imidazole-4-carbaldehyde
CID 87448690
5-Methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
CID 123468314
(4-formyl-3-methyl-2H-imidazol-1-yl)thallium
CID 163887159

Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
The IUPAC name of 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde (CID 123172959) is 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde.
What is the SMILES notation for 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
The canonical SMILES for 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde is O=CC1=CN2CN1C2.
What is the InChIKey of 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
The InChIKey is KIPPNBTVNSECLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6N2O/c8-2-5-1-6-3-7(5)4-6/h1-2H,3-4H2.
What are the key properties of 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde has a molecular weight of 110.12 g/mol, XLogP of -0.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde is sourced from PubChem (CID 123172959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).