methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate

C10H12N2O3 — CID 46835272

IUPACmethyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate
SMILESCOC(=O)C1CCCn2cncc2C1=O
InChIInChI=1S/C10H12N2O3/c1-15-10(14)7-3-2-4-12-6-11-5-8(12)9(7)13/h5-7H,2-4H2,1H3
InChIKeyAJIFRQNEBFZQON-UHFFFAOYSA-N
MW208.22 g/mol
LogP0.65
Rot. Bonds1

About methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate

methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate (PubChem CID 46835272) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate
PubChem CID46835272
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Namemethyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate
SMILESCOC(=O)C1CCCn2cncc2C1=O
InChIInChI=1S/C10H12N2O3/c1-15-10(14)7-3-2-4-12-6-11-5-8(12)9(7)13/h5-7H,2-4H2,1H3
InChIKeyAJIFRQNEBFZQON-UHFFFAOYSA-N
XLogP0.65
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate?
The IUPAC name of methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate (CID 46835272) is methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate.
What is the SMILES notation for methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate?
The canonical SMILES for methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate is COC(=O)C1CCCn2cncc2C1=O.
What is the InChIKey of methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate?
The InChIKey is AJIFRQNEBFZQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-15-10(14)7-3-2-4-12-6-11-5-8(12)9(7)13/h5-7H,2-4H2,1H3.
What are the key properties of methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate?
methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate has a molecular weight of 208.22 g/mol, XLogP of 0.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-oxo-5,6,7,8-tetrahydroimidazo[1,5-a]azepine-8-carboxylate is sourced from PubChem (CID 46835272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).