8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde

C11H9F2NO4 — CID 86664227

IUPAC8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2c(cc(C=O)cc2OC(F)F)NC1=O
InChIInChI=1S/C11H9F2NO4/c1-5-10(16)14-7-2-6(4-15)3-8(9(7)17-5)18-11(12)13/h2-5,11H,1H3,(H,14,16)
InChIKeyMHJDSDHVTOGJRC-UHFFFAOYSA-N
MW257.19 g/mol
LogP1.82
Rot. Bonds3

About 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde

8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 86664227) has the molecular formula C11H9F2NO4 and a molecular weight of 257.19 g/mol. Its IUPAC name is 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID86664227
Molecular FormulaC11H9F2NO4
Molecular Weight257.19 g/mol
Exact Mass257.05
IUPAC Name8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2c(cc(C=O)cc2OC(F)F)NC1=O
InChIInChI=1S/C11H9F2NO4/c1-5-10(16)14-7-2-6(4-15)3-8(9(7)17-5)18-11(12)13/h2-5,11H,1H3,(H,14,16)
InChIKeyMHJDSDHVTOGJRC-UHFFFAOYSA-N
XLogP1.82
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.19
LogP ≤ 51.82
H-Bond Donors ≤ 51
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 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (CID 86664227) is 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is CC1Oc2c(cc(C=O)cc2OC(F)F)NC1=O.
What is the InChIKey of 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is MHJDSDHVTOGJRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO4/c1-5-10(16)14-7-2-6(4-15)3-8(9(7)17-5)18-11(12)13/h2-5,11H,1H3,(H,14,16).
What are the key properties of 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 257.19 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(difluoromethoxy)-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 86664227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).