1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene

C6H7N — CID 100982386

IUPAC1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC12C=CC1C=N2
InChIInChI=1S/C6H7N/c1-6-3-2-5(6)4-7-6/h2-5H,1H3
InChIKeyABQGNRBECAETKJ-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.02
Rot. Bonds

About 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene

1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene (PubChem CID 100982386) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene.

Molecular Properties

Compound Name1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
PubChem CID100982386
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC12C=CC1C=N2
InChIInChI=1S/C6H7N/c1-6-3-2-5(6)4-7-6/h2-5H,1H3
InChIKeyABQGNRBECAETKJ-UHFFFAOYSA-N
XLogP1.02
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50093.13
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-Azabicyclo[2.2.0]hexa-2,5-diene
CID 71375521
2,5-Di(propan-2-yl)-2,5-dihydropyridine
CID 141639492
(1R,4S)-2-azabicyclo[2.2.0]hexa-2,5-diene
CID 102402637

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The IUPAC name of 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene (CID 100982386) is 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene.
What is the SMILES notation for 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The canonical SMILES for 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene is CC12C=CC1C=N2.
What is the InChIKey of 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The InChIKey is ABQGNRBECAETKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c1-6-3-2-5(6)4-7-6/h2-5H,1H3.
What are the key properties of 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene has a molecular weight of 93.13 g/mol, XLogP of 1.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene is sourced from PubChem (CID 100982386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).