[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate

C12H15NO3 — CID 5419009

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C12H15NO3/c1-7(2)10-6-11(13-16-9(4)14)8(3)5-12(10)15/h5-7H,1-4H3/b13-11+
InChIKeyZUCFPFCGRFHARF-ACCUITESSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds2

About [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 5419009) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID5419009
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\C=C(C(C)C)C(=O)C=C1C
InChIInChI=1S/C12H15NO3/c1-7(2)10-6-11(13-16-9(4)14)8(3)5-12(10)15/h5-7H,1-4H3/b13-11+
InChIKeyZUCFPFCGRFHARF-ACCUITESSA-N
XLogP2.02
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.02
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 [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 5419009) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)O/N=C1\C=C(C(C)C)C(=O)C=C1C.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is ZUCFPFCGRFHARF-ACCUITESSA-N. The full InChI is InChI=1S/C12H15NO3/c1-7(2)10-6-11(13-16-9(4)14)8(3)5-12(10)15/h5-7H,1-4H3/b13-11+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 221.26 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 5419009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).