8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde

C10H8FNO3 — CID 87121614

IUPAC8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2c(F)cc(C=O)cc2NC1=O
InChIInChI=1S/C10H8FNO3/c1-5-10(14)12-8-3-6(4-13)2-7(11)9(8)15-5/h2-5H,1H3,(H,12,14)
InChIKeyDMOHWKGFAKCWEA-UHFFFAOYSA-N
MW209.18 g/mol
LogP1.36
Rot. Bonds1

About 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde

8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 87121614) has the molecular formula C10H8FNO3 and a molecular weight of 209.18 g/mol. Its IUPAC name is 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID87121614
Molecular FormulaC10H8FNO3
Molecular Weight209.18 g/mol
Exact Mass209.05
IUPAC Name8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2c(F)cc(C=O)cc2NC1=O
InChIInChI=1S/C10H8FNO3/c1-5-10(14)12-8-3-6(4-13)2-7(11)9(8)15-5/h2-5H,1H3,(H,12,14)
InChIKeyDMOHWKGFAKCWEA-UHFFFAOYSA-N
XLogP1.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.18
LogP ≤ 51.36
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 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (CID 87121614) is 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is CC1Oc2c(F)cc(C=O)cc2NC1=O.
What is the InChIKey of 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is DMOHWKGFAKCWEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8FNO3/c1-5-10(14)12-8-3-6(4-13)2-7(11)9(8)15-5/h2-5H,1H3,(H,12,14).
What are the key properties of 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 209.18 g/mol, XLogP of 1.36, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 87121614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).