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

C10H11NO3 — CID 74945218

IUPAC[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=C(C)C(=O)C=C1C
InChIInChI=1S/C10H11NO3/c1-6-5-10(13)7(2)4-9(6)11-14-8(3)12/h4-5H,1-3H3
InChIKeyJRBPHJICSASIEC-UHFFFAOYSA-N
MW193.20 g/mol
LogP1.38
Rot. Bonds1

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

[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 74945218) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID74945218
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=C(C)C(=O)C=C1C
InChIInChI=1S/C10H11NO3/c1-6-5-10(13)7(2)4-9(6)11-14-8(3)12/h4-5H,1-3H3
InChIKeyJRBPHJICSASIEC-UHFFFAOYSA-N
XLogP1.38
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.38
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 [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 74945218) is [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=C(C)C(=O)C=C1C.
What is the InChIKey of [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is JRBPHJICSASIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO3/c1-6-5-10(13)7(2)4-9(6)11-14-8(3)12/h4-5H,1-3H3.
What are the key properties of [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 193.20 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,5-dimethyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 74945218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).