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

C8H8N2O2 — CID 90098303

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

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

methyl 4-diazocyclohexa-1,5-diene-1-carboxylate (PubChem CID 90098303) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is methyl 4-diazocyclohexa-1,5-diene-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
PubChem CID90098303
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Namemethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
SMILESCOC(=O)C1=CCC(=[N+]=[N-])C=C1
InChIInChI=1S/C8H8N2O2/c1-12-8(11)6-2-4-7(10-9)5-3-6/h2-4H,5H2,1H3
InChIKeyBUCQCBXZHMSVDQ-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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Related Compounds

3-Diazoavenalumate
CID 172429281
methyl (4E)-4-ethylidene-5-fluoro-3-iminocyclohexa-1,5-diene-1-carboxylate
CID 144524458
Methoxycarbonyl-o-benzoquinone diimine
CID 129738302
Methyl 4-aminooxyiminocyclohexa-1,5-diene-1-carboxylate
CID 53918569
Ethyl 4-diazocyclohexa-1,5-diene-1-carboxylate
CID 54066856
Methyl 3-diazocyclohexa-1,5-diene-1-carboxylate
CID 54147688
Methyl 4-(3-methoxy-3-oxopropyl)iminocyclohexa-1,5-diene-1-carboxylate
CID 67807430
Methyl 2-oxobenzimidazole-5-carboxylate
CID 68557267
Methyl 4-(chloromethylimino)cyclohexa-1,5-diene-1-carboxylate;hydrochloride
CID 70456484
Prop-2-enyl 4-methyliminocyclohexa-1,5-diene-1-carboxylate
CID 70456587
Ethyl 4-chloroiminocyclohexa-1,5-diene-1-carboxylate
CID 70561699
Methyl 4-hydroxyiminocyclohexa-1,5-diene-1-carboxylate
CID 87356054

Frequently Asked Questions

What is the IUPAC name of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
The IUPAC name of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate (CID 90098303) is methyl 4-diazocyclohexa-1,5-diene-1-carboxylate.
What is the SMILES notation for methyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
The canonical SMILES for methyl 4-diazocyclohexa-1,5-diene-1-carboxylate is COC(=O)C1=CCC(=[N+]=[N-])C=C1.
What is the InChIKey of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
The InChIKey is BUCQCBXZHMSVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-12-8(11)6-2-4-7(10-9)5-3-6/h2-4H,5H2,1H3.
What are the key properties of methyl 4-diazocyclohexa-1,5-diene-1-carboxylate?
methyl 4-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 4-diazocyclohexa-1,5-diene-1-carboxylate is sourced from PubChem (CID 90098303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).