8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde

C13H15NO4 — CID 82154064

IUPAC8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C(C)C)C(=O)N2
InChIInChI=1S/C13H15NO4/c1-7(2)11-13(16)14-9-4-8(6-15)5-10(17-3)12(9)18-11/h4-7,11H,1-3H3,(H,14,16)
InChIKeyYHSSEVFKTZOPKR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.86
Rot. Bonds3

About 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde

8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82154064) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID82154064
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OC(C(C)C)C(=O)N2
InChIInChI=1S/C13H15NO4/c1-7(2)11-13(16)14-9-4-8(6-15)5-10(17-3)12(9)18-11/h4-7,11H,1-3H3,(H,14,16)
InChIKeyYHSSEVFKTZOPKR-UHFFFAOYSA-N
XLogP1.86
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde (CID 82154064) is 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OC(C(C)C)C(=O)N2.
What is the InChIKey of 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is YHSSEVFKTZOPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-7(2)11-13(16)14-9-4-8(6-15)5-10(17-3)12(9)18-11/h4-7,11H,1-3H3,(H,14,16).
What are the key properties of 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde?
8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 249.27 g/mol, XLogP of 1.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-oxo-2-propan-2-yl-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82154064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).