7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

C9H8FNO2 — CID 174288901

IUPAC7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1COc2cc(F)ccc2N1
InChIInChI=1S/C9H8FNO2/c10-6-1-2-8-9(3-6)13-5-7(4-12)11-8/h1-4,7,11H,5H2
InChIKeyLQUQCJBNCKJYOF-UHFFFAOYSA-N
MW181.17 g/mol
LogP1.20
Rot. Bonds1

About 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde

7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (PubChem CID 174288901) has the molecular formula C9H8FNO2 and a molecular weight of 181.17 g/mol. Its IUPAC name is 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.

Molecular Properties

Compound Name7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
PubChem CID174288901
Molecular FormulaC9H8FNO2
Molecular Weight181.17 g/mol
Exact Mass181.05
IUPAC Name7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde
SMILESO=CC1COc2cc(F)ccc2N1
InChIInChI=1S/C9H8FNO2/c10-6-1-2-8-9(3-6)13-5-7(4-12)11-8/h1-4,7,11H,5H2
InChIKeyLQUQCJBNCKJYOF-UHFFFAOYSA-N
XLogP1.20
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.17
LogP ≤ 51.20
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 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The IUPAC name of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde (CID 174288901) is 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde.
What is the SMILES notation for 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The canonical SMILES for 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is O=CC1COc2cc(F)ccc2N1.
What is the InChIKey of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
The InChIKey is LQUQCJBNCKJYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO2/c10-6-1-2-8-9(3-6)13-5-7(4-12)11-8/h1-4,7,11H,5H2.
What are the key properties of 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde?
7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde has a molecular weight of 181.17 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3,4-dihydro-2H-1,4-benzoxazine-3-carbaldehyde is sourced from PubChem (CID 174288901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).