methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate

C8H7NO2 — CID 102487256

IUPACmethyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate
SMILESCOC(=O)C1=CC=CC2N=C12
InChIInChI=1S/C8H7NO2/c1-11-8(10)5-3-2-4-6-7(5)9-6/h2-4,6H,1H3
InChIKeyIGTLBRIYCTWUMZ-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.48
Rot. Bonds1

About methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate

methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate (PubChem CID 102487256) has the molecular formula C8H7NO2 and a molecular weight of 149.15 g/mol. Its IUPAC name is methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate
PubChem CID102487256
Molecular FormulaC8H7NO2
Molecular Weight149.15 g/mol
Exact Mass149.05
IUPAC Namemethyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate
SMILESCOC(=O)C1=CC=CC2N=C12
InChIInChI=1S/C8H7NO2/c1-11-8(10)5-3-2-4-6-7(5)9-6/h2-4,6H,1H3
InChIKeyIGTLBRIYCTWUMZ-UHFFFAOYSA-N
XLogP0.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate?
The IUPAC name of methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate (CID 102487256) is methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate.
What is the SMILES notation for methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate?
The canonical SMILES for methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate is COC(=O)C1=CC=CC2N=C12.
What is the InChIKey of methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate?
The InChIKey is IGTLBRIYCTWUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO2/c1-11-8(10)5-3-2-4-6-7(5)9-6/h2-4,6H,1H3.
What are the key properties of methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate?
methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate has a molecular weight of 149.15 g/mol, XLogP of 0.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-azabicyclo[4.1.0]hepta-1(7),2,4-triene-2-carboxylate is sourced from PubChem (CID 102487256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).