4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde

C12H12FNO4 — CID 59516971

IUPAC4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCC(=O)N2CCF
InChIInChI=1S/C12H12FNO4/c1-17-10-5-8(6-15)4-9-12(10)18-7-11(16)14(9)3-2-13/h4-6H,2-3,7H2,1H3
InChIKeyWWGLBAKPXVGQTF-UHFFFAOYSA-N
MW253.23 g/mol
LogP1.20
Rot. Bonds4

About 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde

4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde (PubChem CID 59516971) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
PubChem CID59516971
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Name4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde
SMILESCOc1cc(C=O)cc2c1OCC(=O)N2CCF
InChIInChI=1S/C12H12FNO4/c1-17-10-5-8(6-15)4-9-12(10)18-7-11(16)14(9)3-2-13/h4-6H,2-3,7H2,1H3
InChIKeyWWGLBAKPXVGQTF-UHFFFAOYSA-N
XLogP1.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 51.20
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 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde (CID 59516971) is 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde is COc1cc(C=O)cc2c1OCC(=O)N2CCF.
What is the InChIKey of 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is WWGLBAKPXVGQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-17-10-5-8(6-15)4-9-12(10)18-7-11(16)14(9)3-2-13/h4-6H,2-3,7H2,1H3.
What are the key properties of 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde?
4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 253.23 g/mol, XLogP of 1.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoroethyl)-8-methoxy-3-oxo-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 59516971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).