[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

C10H9NO4 — CID 23270241

IUPAC[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C10H9NO4/c1-6(12)9-5-8(3-4-10(9)14)11-15-7(2)13/h3-5H,1-2H3/b11-8-
InChIKeyWMUUBJSRCSWWDI-FLIBITNWSA-N
MW207.18 g/mol
LogP0.56
Rot. Bonds2

About [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 23270241) has the molecular formula C10H9NO4 and a molecular weight of 207.18 g/mol. Its IUPAC name is [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID23270241
Molecular FormulaC10H9NO4
Molecular Weight207.18 g/mol
Exact Mass207.05
IUPAC Name[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/C=CC(=O)C(C(C)=O)=C1
InChIInChI=1S/C10H9NO4/c1-6(12)9-5-8(3-4-10(9)14)11-15-7(2)13/h3-5H,1-2H3/b11-8-
InChIKeyWMUUBJSRCSWWDI-FLIBITNWSA-N
XLogP0.56
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.18
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 23270241) is [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)O/N=C1/C=CC(=O)C(C(C)=O)=C1.
What is the InChIKey of [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is WMUUBJSRCSWWDI-FLIBITNWSA-N. The full InChI is InChI=1S/C10H9NO4/c1-6(12)9-5-8(3-4-10(9)14)11-15-7(2)13/h3-5H,1-2H3/b11-8-.
What are the key properties of [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 207.18 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 23270241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).