5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene

C8H11N — CID 91454334

IUPAC5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene
SMILESCC1=CCCC2C=NC12
InChIInChI=1S/C8H11N/c1-6-3-2-4-7-5-9-8(6)7/h3,5,7-8H,2,4H2,1H3
InChIKeyCZRVPSXGKSHPRD-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.80
Rot. Bonds

About 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene

5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene (PubChem CID 91454334) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene.

Molecular Properties

Compound Name5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene
PubChem CID91454334
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene
SMILESCC1=CCCC2C=NC12
InChIInChI=1S/C8H11N/c1-6-3-2-4-7-5-9-8(6)7/h3,5,7-8H,2,4H2,1H3
InChIKeyCZRVPSXGKSHPRD-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.80
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

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3-Cyclobutyl-2,5-dihydropyridine
CID 57006767
4-Cyclobutyl-2,5-dihydropyridine
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CID 57118688

Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene?
The IUPAC name of 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene (CID 91454334) is 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene.
What is the SMILES notation for 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene?
The canonical SMILES for 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene is CC1=CCCC2C=NC12.
What is the InChIKey of 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene?
The InChIKey is CZRVPSXGKSHPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-6-3-2-4-7-5-9-8(6)7/h3,5,7-8H,2,4H2,1H3.
What are the key properties of 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene?
5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene has a molecular weight of 121.18 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-azabicyclo[4.2.0]octa-4,7-diene is sourced from PubChem (CID 91454334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).