[(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate

C8H7NO3 — CID 88532033

IUPAC[(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC=CC1=O
InChIInChI=1S/C8H7NO3/c1-6(10)12-9-7-4-2-3-5-8(7)11/h2-5H,1H3
InChIKeyVQXUJWLVQYKHQW-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.60
Rot. Bonds1

About [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate

[(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate (PubChem CID 88532033) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
PubChem CID88532033
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name[(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC=CC1=O
InChIInChI=1S/C8H7NO3/c1-6(10)12-9-7-4-2-3-5-8(7)11/h2-5H,1H3
InChIKeyVQXUJWLVQYKHQW-UHFFFAOYSA-N
XLogP0.60
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate?
The IUPAC name of [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate (CID 88532033) is [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC=CC1=O.
What is the InChIKey of [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate?
The InChIKey is VQXUJWLVQYKHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-6(10)12-9-7-4-2-3-5-8(7)11/h2-5H,1H3.
What are the key properties of [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate?
[(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate has a molecular weight of 165.15 g/mol, XLogP of 0.60, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(6-oxocyclohexa-2,4-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 88532033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).