5-diazocyclohexa-1,3-diene;methyl formate

C8H10N2O2 — CID 160882104

IUPAC5-diazocyclohexa-1,3-diene;methyl formate
SMILESCOC=O.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H6N2.C2H4O2/c7-8-6-4-2-1-3-5-6;1-4-2-3/h1-4H,5H2;2H,1H3
InChIKeySNDZOCIGVGIRPO-UHFFFAOYSA-N
MW166.18 g/mol
LogP0.96
Rot. Bonds1

About 5-diazocyclohexa-1,3-diene;methyl formate

5-diazocyclohexa-1,3-diene;methyl formate (PubChem CID 160882104) has the molecular formula C8H10N2O2 and a molecular weight of 166.18 g/mol. Its IUPAC name is 5-diazocyclohexa-1,3-diene;methyl formate.

Molecular Properties

Compound Name5-diazocyclohexa-1,3-diene;methyl formate
PubChem CID160882104
Molecular FormulaC8H10N2O2
Molecular Weight166.18 g/mol
Exact Mass166.07
IUPAC Name5-diazocyclohexa-1,3-diene;methyl formate
SMILESCOC=O.[N-]=[N+]=C1C=CC=CC1
InChIInChI=1S/C6H6N2.C2H4O2/c7-8-6-4-2-1-3-5-6;1-4-2-3/h1-4H,5H2;2H,1H3
InChIKeySNDZOCIGVGIRPO-UHFFFAOYSA-N
XLogP0.96
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.18
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

5-diazocyclohexa-1,3-diene;formohydrazide
CID 158790941
5-diazocyclohexa-1,3-diene;fluoroarsonic acid
CID 174514810
5-diazocyclohexa-1,3-diene;1-phenylethanone;hydrochloride
CID 174554385
5-diazocyclohexa-1,3-diene;perylene
CID 175154299
5-diazocyclohexa-1,3-diene;(2,3,4,6-tetrafluorophenoxy)boronic acid
CID 159009052
6-diazo-2-(methoxymethyl)cyclohexa-1,3-diene
CID 21294245
hydron;methyl formate
CID 173190969
methane;methyl formate
CID 162150401
5-diazo-1-methylcyclohexa-1,3-diene;hydrochloride
CID 141328980
(3-diazocyclohexa-1,5-dien-1-yl)-hydroxymethanesulfonic acid
CID 54387264
cyclohexadeca-2,4,6,8,10,12,14-heptaen-1-one
CID 123633481
cyclohexa-2,4-dien-1-one;octahydrate
CID 175148606

Frequently Asked Questions

What is the IUPAC name of 5-diazocyclohexa-1,3-diene;methyl formate?
The IUPAC name of 5-diazocyclohexa-1,3-diene;methyl formate (CID 160882104) is 5-diazocyclohexa-1,3-diene;methyl formate.
What is the SMILES notation for 5-diazocyclohexa-1,3-diene;methyl formate?
The canonical SMILES for 5-diazocyclohexa-1,3-diene;methyl formate is COC=O.[N-]=[N+]=C1C=CC=CC1.
What is the InChIKey of 5-diazocyclohexa-1,3-diene;methyl formate?
The InChIKey is SNDZOCIGVGIRPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2.C2H4O2/c7-8-6-4-2-1-3-5-6;1-4-2-3/h1-4H,5H2;2H,1H3.
What are the key properties of 5-diazocyclohexa-1,3-diene;methyl formate?
5-diazocyclohexa-1,3-diene;methyl formate has a molecular weight of 166.18 g/mol, XLogP of 0.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-diazocyclohexa-1,3-diene;methyl formate is sourced from PubChem (CID 160882104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).