7-diazo-3,6-dihydro-2-benzofuran-1-one

C8H6N2O2 — CID 87785041

IUPAC7-diazo-3,6-dihydro-2-benzofuran-1-one
SMILES[N-]=[N+]=C1CC=CC2=C1C(=O)OC2
InChIInChI=1S/C8H6N2O2/c9-10-6-3-1-2-5-4-12-8(11)7(5)6/h1-2H,3-4H2
InChIKeyASGQYWWPVGNPFX-UHFFFAOYSA-N
MW162.15 g/mol
LogP0.47
Rot. Bonds

About 7-diazo-3,6-dihydro-2-benzofuran-1-one

7-diazo-3,6-dihydro-2-benzofuran-1-one (PubChem CID 87785041) has the molecular formula C8H6N2O2 and a molecular weight of 162.15 g/mol. Its IUPAC name is 7-diazo-3,6-dihydro-2-benzofuran-1-one.

Molecular Properties

Compound Name7-diazo-3,6-dihydro-2-benzofuran-1-one
PubChem CID87785041
Molecular FormulaC8H6N2O2
Molecular Weight162.15 g/mol
Exact Mass162.04
IUPAC Name7-diazo-3,6-dihydro-2-benzofuran-1-one
SMILES[N-]=[N+]=C1CC=CC2=C1C(=O)OC2
InChIInChI=1S/C8H6N2O2/c9-10-6-3-1-2-5-4-12-8(11)7(5)6/h1-2H,3-4H2
InChIKeyASGQYWWPVGNPFX-UHFFFAOYSA-N
XLogP0.47
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.15
LogP ≤ 50.47
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 7-diazo-3,6-dihydro-2-benzofuran-1-one?
The IUPAC name of 7-diazo-3,6-dihydro-2-benzofuran-1-one (CID 87785041) is 7-diazo-3,6-dihydro-2-benzofuran-1-one.
What is the SMILES notation for 7-diazo-3,6-dihydro-2-benzofuran-1-one?
The canonical SMILES for 7-diazo-3,6-dihydro-2-benzofuran-1-one is [N-]=[N+]=C1CC=CC2=C1C(=O)OC2.
What is the InChIKey of 7-diazo-3,6-dihydro-2-benzofuran-1-one?
The InChIKey is ASGQYWWPVGNPFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O2/c9-10-6-3-1-2-5-4-12-8(11)7(5)6/h1-2H,3-4H2.
What are the key properties of 7-diazo-3,6-dihydro-2-benzofuran-1-one?
7-diazo-3,6-dihydro-2-benzofuran-1-one has a molecular weight of 162.15 g/mol, XLogP of 0.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diazo-3,6-dihydro-2-benzofuran-1-one is sourced from PubChem (CID 87785041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).