2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

C8H7NO2 — CID 171379190

IUPAC2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILES[2H]C([2H])([2H])C(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3/i1D3
InChIKeyURNSECGXFRDEDC-FIBGUPNXSA-N
MW152.17 g/mol
LogP0.67
Rot. Bonds1

About 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (PubChem CID 171379190) has the molecular formula C8H7NO2 and a molecular weight of 152.17 g/mol. Its IUPAC name is 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.

Molecular Properties

Compound Name2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
PubChem CID171379190
Molecular FormulaC8H7NO2
Molecular Weight152.17 g/mol
Exact Mass152.07
IUPAC Name2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide
SMILES[2H]C([2H])([2H])C(=O)N=C1C=CC(=O)C=C1
InChIInChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3/i1D3
InChIKeyURNSECGXFRDEDC-FIBGUPNXSA-N
XLogP0.67
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.17
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The IUPAC name of 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide (CID 171379190) is 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide.
What is the SMILES notation for 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The canonical SMILES for 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is [2H]C([2H])([2H])C(=O)N=C1C=CC(=O)C=C1.
What is the InChIKey of 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
The InChIKey is URNSECGXFRDEDC-FIBGUPNXSA-N. The full InChI is InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3/i1D3.
What are the key properties of 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide?
2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide has a molecular weight of 152.17 g/mol, XLogP of 0.67, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trideuterio-N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide is sourced from PubChem (CID 171379190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).