2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde

C13H15NO4 — CID 82025341

IUPAC2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCCC1Oc2ccc(C=O)cc2N(COC)C1=O
InChIInChI=1S/C13H15NO4/c1-3-11-13(16)14(8-17-2)10-6-9(7-15)4-5-12(10)18-11/h4-7,11H,3,8H2,1-2H3
InChIKeyHUCHHLPUSVQHSM-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.61
Rot. Bonds4

About 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde

2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 82025341) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID82025341
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCCC1Oc2ccc(C=O)cc2N(COC)C1=O
InChIInChI=1S/C13H15NO4/c1-3-11-13(16)14(8-17-2)10-6-9(7-15)4-5-12(10)18-11/h4-7,11H,3,8H2,1-2H3
InChIKeyHUCHHLPUSVQHSM-UHFFFAOYSA-N
XLogP1.61
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.61
H-Bond Donors ≤ 50
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 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 82025341) is 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde is CCC1Oc2ccc(C=O)cc2N(COC)C1=O.
What is the InChIKey of 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is HUCHHLPUSVQHSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-11-13(16)14(8-17-2)10-6-9(7-15)4-5-12(10)18-11/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde?
2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 249.27 g/mol, XLogP of 1.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(methoxymethyl)-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 82025341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).