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

C12H15NO3 — CID 917195

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=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
InChIKeyZUCFPFCGRFHARF-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds2

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

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 917195) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID917195
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)ON=C1C=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
InChIKeyZUCFPFCGRFHARF-UHFFFAOYSA-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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Related Compounds

4-Methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 267144
(4Z)-4-methoxyimino-2,3,6-trimethylcyclohexa-2,5-dien-1-one
CID 5972573
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 74945492
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 87606668
N-acetyl-5-isopropyl-2-methyl-1,4-benzoquinone monoimine
CID 129742076
2-[(E)-N-hydroxy-C-methylcarbonimidoyl]-5-methylcyclohexa-2,5-diene-1,4-dione
CID 154720167
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 44189194
(4Z)-4-[(acetyloxy)imino]-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 5922570
5-Acetoxyimino-3,7-dimethylcyclohepta-3,6-diene-1,2-dione
CID 101618179
3-methyl-1,4-benzoquinone-4-(O-acetyloxime)
CID 2849434
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 5419009
[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 23270233

Frequently Asked Questions

What is the IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 917195) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)ON=C1C=C(C(C)C)C(=O)C=C1C.
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is ZUCFPFCGRFHARF-UHFFFAOYSA-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.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(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 [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 917195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).