[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate

C9H7NO4 — CID 16806

IUPAC[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C(=O)C=C1
InChIInChI=1S/C9H7NO4/c1-6(11)14-10-7-2-4-8(12)9(13)5-3-7/h2-5H,1H3
InChIKeyVKYWUUUJICLJFK-UHFFFAOYSA-N
MW193.16 g/mol
LogP0.17
Rot. Bonds1

About [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate

[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate (PubChem CID 16806) has the molecular formula C9H7NO4 and a molecular weight of 193.16 g/mol. Its IUPAC name is [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate
PubChem CID16806
Molecular FormulaC9H7NO4
Molecular Weight193.16 g/mol
Exact Mass193.04
IUPAC Name[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C(=O)C=C1
InChIInChI=1S/C9H7NO4/c1-6(11)14-10-7-2-4-8(12)9(13)5-3-7/h2-5H,1H3
InChIKeyVKYWUUUJICLJFK-UHFFFAOYSA-N
XLogP0.17
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.16
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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'}

Analyze [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate with MolForge

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Related Compounds

Fuxfhmdhbifyal-pohahgresa-
CID 23270236
[(3-Fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 74040347
[(2-Fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 87789004
[(4-Oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 12518956
5-Methoxyiminocyclohepta-3,6-diene-1,2-dione
CID 25213651
[(E)-(3-fluoro-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270237
5-Acetoxyimino-3,7-dimethylcyclohepta-3,6-diene-1,2-dione
CID 101618179
[(3-Methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 74040344
[(6-Oxocyclohexa-2,4-dien-1-ylidene)amino] acetate
CID 88532033
[(Z)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270230
[(E)-(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270231
[(Z)-(3-acetyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270241

Frequently Asked Questions

What is the IUPAC name of [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate?
The IUPAC name of [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate (CID 16806) is [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC(=O)C(=O)C=C1.
What is the InChIKey of [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate?
The InChIKey is VKYWUUUJICLJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO4/c1-6(11)14-10-7-2-4-8(12)9(13)5-3-7/h2-5H,1H3.
What are the key properties of [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate?
[(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate has a molecular weight of 193.16 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4,5-dioxocyclohepta-2,6-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 16806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).