1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone

C8H8N2O2 — CID 156612503

IUPAC1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC(O)=CC1=[N+]=[N-]
InChIInChI=1S/C8H8N2O2/c1-5(11)7-3-2-6(12)4-8(7)10-9/h2-4,7,12H,1H3
InChIKeyVQNKYVSBYLYOAW-UHFFFAOYSA-N
MW164.16 g/mol
LogP0.87
Rot. Bonds1

About 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone

1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone (PubChem CID 156612503) has the molecular formula C8H8N2O2 and a molecular weight of 164.16 g/mol. Its IUPAC name is 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone.

Molecular Properties

Compound Name1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone
PubChem CID156612503
Molecular FormulaC8H8N2O2
Molecular Weight164.16 g/mol
Exact Mass164.06
IUPAC Name1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone
SMILESCC(=O)C1C=CC(O)=CC1=[N+]=[N-]
InChIInChI=1S/C8H8N2O2/c1-5(11)7-3-2-6(12)4-8(7)10-9/h2-4,7,12H,1H3
InChIKeyVQNKYVSBYLYOAW-UHFFFAOYSA-N
XLogP0.87
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 50.87
H-Bond Donors ≤ 51
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 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The IUPAC name of 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone (CID 156612503) is 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone.
What is the SMILES notation for 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The canonical SMILES for 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone is CC(=O)C1C=CC(O)=CC1=[N+]=[N-].
What is the InChIKey of 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
The InChIKey is VQNKYVSBYLYOAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O2/c1-5(11)7-3-2-6(12)4-8(7)10-9/h2-4,7,12H,1H3.
What are the key properties of 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone?
1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone has a molecular weight of 164.16 g/mol, XLogP of 0.87, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-diazo-4-hydroxycyclohexa-2,4-dien-1-yl)ethanone is sourced from PubChem (CID 156612503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).