3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal

C12H13NO3 — CID 117312039

IUPAC3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
SMILESCC(CC=O)c1cccc2c1NC(=O)CO2
InChIInChI=1S/C12H13NO3/c1-8(5-6-14)9-3-2-4-10-12(9)13-11(15)7-16-10/h2-4,6,8H,5,7H2,1H3,(H,13,15)
InChIKeyXDSCDLLPKMMQPG-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.71
Rot. Bonds3

About 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal

3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal (PubChem CID 117312039) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal.

Molecular Properties

Compound Name3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
PubChem CID117312039
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Name3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal
SMILESCC(CC=O)c1cccc2c1NC(=O)CO2
InChIInChI=1S/C12H13NO3/c1-8(5-6-14)9-3-2-4-10-12(9)13-11(15)7-16-10/h2-4,6,8H,5,7H2,1H3,(H,13,15)
InChIKeyXDSCDLLPKMMQPG-UHFFFAOYSA-N
XLogP1.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal?
The IUPAC name of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal (CID 117312039) is 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal.
What is the SMILES notation for 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal?
The canonical SMILES for 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal is CC(CC=O)c1cccc2c1NC(=O)CO2.
What is the InChIKey of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal?
The InChIKey is XDSCDLLPKMMQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-8(5-6-14)9-3-2-4-10-12(9)13-11(15)7-16-10/h2-4,6,8H,5,7H2,1H3,(H,13,15).
What are the key properties of 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal?
3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal has a molecular weight of 219.24 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-oxo-4H-1,4-benzoxazin-5-yl)butanal is sourced from PubChem (CID 117312039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).