[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate

C12H16N2O3 — CID 5407253

IUPAC[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/CC(C)(C)Cc2onc(C)c21
InChIInChI=1S/C12H16N2O3/c1-7-11-9(14-16-8(2)15)5-12(3,4)6-10(11)17-13-7/h5-6H2,1-4H3/b14-9-
InChIKeyKMMOWYLIJNVSIK-ZROIWOOFSA-N
MW236.27 g/mol
LogP2.22
Rot. Bonds1

About [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate

[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate (PubChem CID 5407253) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate.

Molecular Properties

Compound Name[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate
PubChem CID5407253
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate
SMILESCC(=O)O/N=C1/CC(C)(C)Cc2onc(C)c21
InChIInChI=1S/C12H16N2O3/c1-7-11-9(14-16-8(2)15)5-12(3,4)6-10(11)17-13-7/h5-6H2,1-4H3/b14-9-
InChIKeyKMMOWYLIJNVSIK-ZROIWOOFSA-N
XLogP2.22
TPSA64.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate?
The IUPAC name of [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate (CID 5407253) is [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate.
What is the SMILES notation for [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate?
The canonical SMILES for [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate is CC(=O)O/N=C1/CC(C)(C)Cc2onc(C)c21.
What is the InChIKey of [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate?
The InChIKey is KMMOWYLIJNVSIK-ZROIWOOFSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7-11-9(14-16-8(2)15)5-12(3,4)6-10(11)17-13-7/h5-6H2,1-4H3/b14-9-.
What are the key properties of [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate?
[(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.22, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(3,6,6-trimethyl-5,7-dihydro-1,2-benzoxazol-4-ylidene)amino] acetate is sourced from PubChem (CID 5407253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).