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

C6H7N — CID 102594099

IUPAC5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC1=CC2N=CC12
InChIInChI=1S/C6H7N/c1-4-2-6-5(4)3-7-6/h2-3,5-6H,1H3
InChIKeyMPQUBAMHPGGSMD-UHFFFAOYSA-N
MW93.13 g/mol
LogP1.02
Rot. Bonds

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

5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene (PubChem CID 102594099) has the molecular formula C6H7N and a molecular weight of 93.13 g/mol. Its IUPAC name is 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene.

Molecular Properties

Compound Name5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
PubChem CID102594099
Molecular FormulaC6H7N
Molecular Weight93.13 g/mol
Exact Mass93.06
IUPAC Name5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
SMILESCC1=CC2N=CC12
InChIInChI=1S/C6H7N/c1-4-2-6-5(4)3-7-6/h2-3,5-6H,1H3
InChIKeyMPQUBAMHPGGSMD-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-Azabicyclo[3.2.0]hepta-2,6-diene
CID 15130600
2,3,4-Trimethyl-2,3-dihydropyridine
CID 53836102
(3S)-2,3,4-trimethyl-2,3-dihydropyridine
CID 68030579
2,4-Dimethyl-3-prop-1-en-2-yl-2,3-dihydropyridine
CID 167231824
3-Methyl-2-azabicyclo[2.2.0]hexa-2,5-diene
CID 100982387
(1R,4S)-2-azabicyclo[2.2.0]hexa-2,5-diene
CID 102402637

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The IUPAC name of 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene (CID 102594099) is 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene.
What is the SMILES notation for 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The canonical SMILES for 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene is CC1=CC2N=CC12.
What is the InChIKey of 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
The InChIKey is MPQUBAMHPGGSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N/c1-4-2-6-5(4)3-7-6/h2-3,5-6H,1H3.
What are the key properties of 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene?
5-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 5-methyl-2-azabicyclo[2.2.0]hexa-2,5-diene is sourced from PubChem (CID 102594099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).