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

C13H15NO4 — CID 74945293

IUPAC[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)C1CO1
InChIInChI=1S/C13H15NO4/c1-7(2)9-5-10(8(3)4-11(9)15)14-18-13(16)12-6-17-12/h4-5,7,12H,6H2,1-3H3
InChIKeyWDIMECWSGHGJBB-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.40
Rot. Bonds3

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

[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate (PubChem CID 74945293) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate.

Molecular Properties

Compound Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate
PubChem CID74945293
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate
SMILESCC1=CC(=O)C(C(C)C)=CC1=NOC(=O)C1CO1
InChIInChI=1S/C13H15NO4/c1-7(2)9-5-10(8(3)4-11(9)15)14-18-13(16)12-6-17-12/h4-5,7,12H,6H2,1-3H3
InChIKeyWDIMECWSGHGJBB-UHFFFAOYSA-N
XLogP1.40
TPSA68.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate?
The IUPAC name of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate (CID 74945293) is [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate.
What is the SMILES notation for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate?
The canonical SMILES for [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate is CC1=CC(=O)C(C(C)C)=CC1=NOC(=O)C1CO1.
What is the InChIKey of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate?
The InChIKey is WDIMECWSGHGJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7(2)9-5-10(8(3)4-11(9)15)14-18-13(16)12-6-17-12/h4-5,7,12H,6H2,1-3H3.
What are the key properties of [(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate?
[(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] oxirane-2-carboxylate has a molecular weight of 249.27 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 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] oxirane-2-carboxylate is sourced from PubChem (CID 74945293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).