methyl 3-diazocyclohexa-1,5-diene-1-carboxylate

C8H8N2O2 — CID 54147688

IUPACmethyl 3-diazocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=[N+]=[N-])CC=C1
InChIInChI=1S/C8H8N2O2/c1-12-8(11)6-3-2-4-7(5-6)10-9/h2-3,5H,4H2,1H3
InChIKeyJBGBZAFWIXDIAM-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.72
Rot. Bonds1

About methyl 3-diazocyclohexa-1,5-diene-1-carboxylate

methyl 3-diazocyclohexa-1,5-diene-1-carboxylate (PubChem CID 54147688) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 3-diazocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-diazocyclohexa-1,5-diene-1-carboxylate
PubChem CID54147688
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 3-diazocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CC(=[N+]=[N-])CC=C1
InChIInChI=1S/C8H8N2O2/c1-12-8(11)6-3-2-4-7(5-6)10-9/h2-3,5H,4H2,1H3
InChIKeyJBGBZAFWIXDIAM-UHFFFAOYSA-N
XLogP0.72
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-diazocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 3-diazocyclohexa-1,5-diene-1-carboxylate (CID 54147688) is methyl 3-diazocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 3-diazocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 3-diazocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CC(=[N+]=[N-])CC=C1.
What is the InChIKey of methyl 3-diazocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is JBGBZAFWIXDIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-12-8(11)6-3-2-4-7(5-6)10-9/h2-3,5H,4H2,1H3.
What are the key properties of methyl 3-diazocyclohexa-1,5-diene-1-carboxylate?
methyl 3-diazocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 164.16 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-diazocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 54147688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).