[(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone

C9H8NO4- — CID 101052006

IUPAC[(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone
SMILESCOC1=CC(=C=O)/C(=N\[O-])C=C1OC
InChIInChI=1S/C9H9NO4/c1-13-8-3-6(5-11)7(10-12)4-9(8)14-2/h3-4,12H,1-2H3/p-1/b10-7-
InChIKeyFLFMJLSHQNBJJD-YFHOEESVSA-M
MW194.17 g/mol
LogP0.76
Rot. Bonds2

About [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone

[(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone (PubChem CID 101052006) has the molecular formula C9H8NO4- and a molecular weight of 194.17 g/mol. Its IUPAC name is [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone.

Molecular Properties

Compound Name[(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone
PubChem CID101052006
Molecular FormulaC9H8NO4-
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name[(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone
SMILESCOC1=CC(=C=O)/C(=N\[O-])C=C1OC
InChIInChI=1S/C9H9NO4/c1-13-8-3-6(5-11)7(10-12)4-9(8)14-2/h3-4,12H,1-2H3/p-1/b10-7-
InChIKeyFLFMJLSHQNBJJD-YFHOEESVSA-M
XLogP0.76
TPSA70.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', '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 [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone?
The IUPAC name of [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone (CID 101052006) is [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone.
What is the SMILES notation for [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone?
The canonical SMILES for [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone is COC1=CC(=C=O)/C(=N\[O-])C=C1OC.
What is the InChIKey of [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone?
The InChIKey is FLFMJLSHQNBJJD-YFHOEESVSA-M. The full InChI is InChI=1S/C9H9NO4/c1-13-8-3-6(5-11)7(10-12)4-9(8)14-2/h3-4,12H,1-2H3/p-1/b10-7-.
What are the key properties of [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone?
[(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone has a molecular weight of 194.17 g/mol, XLogP of 0.76, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(6Z)-3,4-dimethoxy-6-oxidoiminocyclohexa-2,4-dien-1-ylidene]methanone is sourced from PubChem (CID 101052006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).