ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate

C9H10N2O2 — CID 54066856

IUPACethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-5H,2,6H2,1H3
InChIKeyMDPHXVDLGOQELE-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.11
Rot. Bonds2

About ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate

ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate (PubChem CID 54066856) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
PubChem CID54066856
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Nameethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C9H10N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-5H,2,6H2,1H3
InChIKeyMDPHXVDLGOQELE-UHFFFAOYSA-N
XLogP1.11
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.11
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 ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate (CID 54066856) is ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate is CCOC(=O)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is MDPHXVDLGOQELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-2-13-9(12)7-3-5-8(11-10)6-4-7/h3-5H,2,6H2,1H3.
What are the key properties of ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate has a molecular weight of 178.19 g/mol, XLogP of 1.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 54066856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).