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

C9H9NO3 — CID 74040344

IUPAC[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C(C)=C1
InChIInChI=1S/C9H9NO3/c1-6-5-8(3-4-9(6)12)10-13-7(2)11/h3-5H,1-2H3
InChIKeyJBCWCAMPDRQMMT-UHFFFAOYSA-N
MW179.17 g/mol
LogP0.99
Rot. Bonds1

About [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate

[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 74040344) has the molecular formula C9H9NO3 and a molecular weight of 179.17 g/mol. Its IUPAC name is [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID74040344
Molecular FormulaC9H9NO3
Molecular Weight179.17 g/mol
Exact Mass179.06
IUPAC Name[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=CC(=O)C(C)=C1
InChIInChI=1S/C9H9NO3/c1-6-5-8(3-4-9(6)12)10-13-7(2)11/h3-5H,1-2H3
InChIKeyJBCWCAMPDRQMMT-UHFFFAOYSA-N
XLogP0.99
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.17
LogP ≤ 50.99
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 [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 74040344) is [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=CC(=O)C(C)=C1.
What is the InChIKey of [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is JBCWCAMPDRQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO3/c1-6-5-8(3-4-9(6)12)10-13-7(2)11/h3-5H,1-2H3.
What are the key properties of [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 179.17 g/mol, XLogP of 0.99, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 74040344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).