4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C8H7N — CID 123188555

IUPAC4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCc1ccc2c(c1)=NC=2
InChIInChI=1S/C8H7N/c1-6-2-3-7-5-9-8(7)4-6/h2-5H,1H3
InChIKeyKHLUKAAWRACBDH-UHFFFAOYSA-N
MW117.15 g/mol
LogP0.37
Rot. Bonds

About 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 123188555) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID123188555
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC Name4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESCc1ccc2c(c1)=NC=2
InChIInChI=1S/C8H7N/c1-6-2-3-7-5-9-8(7)4-6/h2-5H,1H3
InChIKeyKHLUKAAWRACBDH-UHFFFAOYSA-N
XLogP0.37
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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5H-Indole
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Dibenz[b,f]azocine
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2-Methylbenzazete
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(1E)-N-ethenyl-1-(4-fluorocyclohexa-2,4-dien-1-ylidene)propan-2-imine
CID 155181207
N-(1-fluoroethyl)-6-methylidenecyclohexa-2,4-dien-1-imine
CID 173813481
Dibenzo[b,f][1,4]diazocine
CID 11969075
2,5-dimethyl-3H-azepine
CID 11819081
1,5-Benzodiazocine
CID 23633143
Benz[b]azocine
CID 23636810

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 123188555) is 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is Cc1ccc2c(c1)=NC=2.
What is the InChIKey of 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is KHLUKAAWRACBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-6-2-3-7-5-9-8(7)4-6/h2-5H,1H3.
What are the key properties of 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 117.15 g/mol, XLogP of 0.37, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-azabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 123188555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).