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

C12H15NO3 — CID 23270233

IUPAC[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H15NO3/c1-8(14)16-13-9-5-6-11(15)10(7-9)12(2,3)4/h5-7H,1-4H3/b13-9-
InChIKeyJTPJRBCPQKHALP-LCYFTJDESA-N
MW221.26 g/mol
LogP2.02
Rot. Bonds1

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

[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (PubChem CID 23270233) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
PubChem CID23270233
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/C=CC(=O)C(C(C)(C)C)=C1
InChIInChI=1S/C12H15NO3/c1-8(14)16-13-9-5-6-11(15)10(7-9)12(2,3)4/h5-7H,1-4H3/b13-9-
InChIKeyJTPJRBCPQKHALP-LCYFTJDESA-N
XLogP2.02
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
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

[(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
[(Z)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 3-fluoropropanoate
CID 44189194
2,6-Bis(1,1-dimethylethyl)cyclohexa-2,5-diene-1,4-dione, 4-methyloxime
CID 619332
(4Z)-4-[(acetyloxy)imino]-5-methyl-2-(propan-2-yl)cyclohexa-2,5-dien-1-one
CID 5922570
[(3,5-Ditert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 14900559
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 917195
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 5419009
[(3-Methyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate
CID 74040344
[(2-Methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate
CID 74945112
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] (E)-but-2-enoate
CID 87606666
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate
CID 87607056

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The IUPAC name of [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate (CID 23270233) is [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate.
What is the SMILES notation for [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The canonical SMILES for [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is CC(=O)O/N=C1/C=CC(=O)C(C(C)(C)C)=C1.
What is the InChIKey of [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
The InChIKey is JTPJRBCPQKHALP-LCYFTJDESA-N. The full InChI is InChI=1S/C12H15NO3/c1-8(14)16-13-9-5-6-11(15)10(7-9)12(2,3)4/h5-7H,1-4H3/b13-9-.
What are the key properties of [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate?
[(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate has a molecular weight of 221.26 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3-tert-butyl-4-oxocyclohexa-2,5-dien-1-ylidene)amino] acetate is sourced from PubChem (CID 23270233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).