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

C15H21NO3 — CID 87607056

IUPAC[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)C(C)(C)C
InChIInChI=1S/C15H21NO3/c1-9(2)11-8-12(10(3)7-13(11)17)16-19-14(18)15(4,5)6/h7-9H,1-6H3/b16-12+
InChIKeyUBHQCVLPKRXCJH-FOWTUZBSSA-N
MW263.34 g/mol
LogP3.04
Rot. Bonds2

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

[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate (PubChem CID 87607056) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate
PubChem CID87607056
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate
SMILESCC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)C(C)(C)C
InChIInChI=1S/C15H21NO3/c1-9(2)11-8-12(10(3)7-13(11)17)16-19-14(18)15(4,5)6/h7-9H,1-6H3/b16-12+
InChIKeyUBHQCVLPKRXCJH-FOWTUZBSSA-N
XLogP3.04
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.04
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] 2,2-dimethylpropanoate?
The IUPAC name of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate (CID 87607056) is [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate is CC1=CC(=O)C(C(C)C)=C/C1=N\OC(=O)C(C)(C)C.
What is the InChIKey of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate?
The InChIKey is UBHQCVLPKRXCJH-FOWTUZBSSA-N. The full InChI is InChI=1S/C15H21NO3/c1-9(2)11-8-12(10(3)7-13(11)17)16-19-14(18)15(4,5)6/h7-9H,1-6H3/b16-12+.
What are the key properties of [(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate?
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 2,2-dimethylpropanoate has a molecular weight of 263.34 g/mol, XLogP of 3.04, 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] 2,2-dimethylpropanoate is sourced from PubChem (CID 87607056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).