methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate

C9H11NO2 — CID 71435944

IUPACmethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
SMILESCOC(=O)N1C=CC2CC2C=C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)10-4-2-7-6-8(7)3-5-10/h2-5,7-8H,6H2,1H3
InChIKeyPRCIWAGSOPOLMR-UHFFFAOYSA-N
MW165.19 g/mol
LogP1.73
Rot. Bonds

About methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate

methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate (PubChem CID 71435944) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
PubChem CID71435944
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Namemethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
SMILESCOC(=O)N1C=CC2CC2C=C1
InChIInChI=1S/C9H11NO2/c1-12-9(11)10-4-2-7-6-8(7)3-5-10/h2-5,7-8H,6H2,1H3
InChIKeyPRCIWAGSOPOLMR-UHFFFAOYSA-N
XLogP1.73
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 4-ethyl-4H-pyridine-1-carboxylate
CID 12853362
methyl 4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 13382555
methyl 3-methyl-4-prop-2-enyl-4H-pyridine-1-carboxylate
CID 86116559
Methyl 4,5-dihydroazepine-1-carboxylate
CID 15372615
Methyl 4-(propan-2-yl)pyridine-1(4H)-carboxylate
CID 12853363
Ethyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate
CID 24977622
methyl N-methyl-N-[(Z)-3-methylbut-1-enyl]carbamate
CID 45088501
methyl N-methyl-N-[(E)-3-methylbut-1-enyl]carbamate
CID 101353840
methyl N-methyl-N-(3-methylbut-1-enyl)carbamate
CID 131859264

Frequently Asked Questions

What is the IUPAC name of methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
The IUPAC name of methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate (CID 71435944) is methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate.
What is the SMILES notation for methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
The canonical SMILES for methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate is COC(=O)N1C=CC2CC2C=C1.
What is the InChIKey of methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
The InChIKey is PRCIWAGSOPOLMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2/c1-12-9(11)10-4-2-7-6-8(7)3-5-10/h2-5,7-8H,6H2,1H3.
What are the key properties of methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate?
methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate has a molecular weight of 165.19 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-azabicyclo[5.1.0]octa-2,5-diene-4-carboxylate is sourced from PubChem (CID 71435944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).