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

C8H7NO3 — CID 12518956

IUPAC[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C=C1
InChIInChI=1S/C8H7NO3/c1-6(10)12-9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKeyRTZZDFNXHDMXOE-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.60
Rot. Bonds1

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

[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 12518956) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID12518956
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name[(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C=C1
InChIInChI=1S/C8H7NO3/c1-6(10)12-9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKeyRTZZDFNXHDMXOE-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': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 12518956) is [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC(=O)C=C1.
What is the InChIKey of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is RTZZDFNXHDMXOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c1-6(10)12-9-7-2-4-8(11)5-3-7/h2-5H,1H3.
What are the key properties of [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(4-oxocyclohexa-2,5-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 [(4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 12518956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).