2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde

C14H15NO4 — CID 46899817

IUPAC2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde
SMILESCC(=O)C(C)N1C(=O)COc2c(CC=O)cccc21
InChIInChI=1S/C14H15NO4/c1-9(10(2)17)15-12-5-3-4-11(6-7-16)14(12)19-8-13(15)18/h3-5,7,9H,6,8H2,1-2H3
InChIKeyUAFLLCBXRSMNJV-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.13
Rot. Bonds4

About 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde

2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde (PubChem CID 46899817) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde.

Molecular Properties

Compound Name2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde
PubChem CID46899817
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde
SMILESCC(=O)C(C)N1C(=O)COc2c(CC=O)cccc21
InChIInChI=1S/C14H15NO4/c1-9(10(2)17)15-12-5-3-4-11(6-7-16)14(12)19-8-13(15)18/h3-5,7,9H,6,8H2,1-2H3
InChIKeyUAFLLCBXRSMNJV-UHFFFAOYSA-N
XLogP1.13
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.13
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-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde?
The IUPAC name of 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde (CID 46899817) is 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde.
What is the SMILES notation for 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde?
The canonical SMILES for 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde is CC(=O)C(C)N1C(=O)COc2c(CC=O)cccc21.
What is the InChIKey of 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde?
The InChIKey is UAFLLCBXRSMNJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(10(2)17)15-12-5-3-4-11(6-7-16)14(12)19-8-13(15)18/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde?
2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde has a molecular weight of 261.28 g/mol, XLogP of 1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-(3-oxobutan-2-yl)-1,4-benzoxazin-8-yl]acetaldehyde is sourced from PubChem (CID 46899817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).