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

C6H8N2O — CID 123468314

IUPAC5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
SMILESCC1N2C=C(C=O)N1C2
InChIInChI=1S/C6H8N2O/c1-5-7-2-6(3-9)8(5)4-7/h2-3,5H,4H2,1H3
InChIKeyPKLMPRDZMQZUIL-UHFFFAOYSA-N
MW124.14 g/mol
LogP-0.04
Rot. Bonds1

About 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde

5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde (PubChem CID 123468314) has the molecular formula C6H8N2O and a molecular weight of 124.14 g/mol. Its IUPAC name is 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde.

Molecular Properties

Compound Name5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
PubChem CID123468314
Molecular FormulaC6H8N2O
Molecular Weight124.14 g/mol
Exact Mass124.06
IUPAC Name5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
SMILESCC1N2C=C(C=O)N1C2
InChIInChI=1S/C6H8N2O/c1-5-7-2-6(3-9)8(5)4-7/h2-3,5H,4H2,1H3
InChIKeyPKLMPRDZMQZUIL-UHFFFAOYSA-N
XLogP-0.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500124.14
LogP ≤ 5-0.04
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-methyl-3-(2,2,2-trifluoroethyl)-2H-imidazole-4-carbaldehyde
CID 164914667
1,2,3-trimethyl-2H-imidazole-4-carbaldehyde
CID 23026362
2-(dimethylamino)-1,3-dimethyl-2H-imidazole-4-carbaldehyde
CID 87448690
1,4-Diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde
CID 123172959
(4-formyl-3-methyl-2H-imidazol-1-yl)thallium
CID 163887159

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
The IUPAC name of 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde (CID 123468314) is 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde.
What is the SMILES notation for 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
The canonical SMILES for 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde is CC1N2C=C(C=O)N1C2.
What is the InChIKey of 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
The InChIKey is PKLMPRDZMQZUIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O/c1-5-7-2-6(3-9)8(5)4-7/h2-3,5H,4H2,1H3.
What are the key properties of 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde?
5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde has a molecular weight of 124.14 g/mol, XLogP of -0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1,4-diazabicyclo[2.1.1]hex-2-ene-2-carbaldehyde is sourced from PubChem (CID 123468314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).