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

C17H15NO3 — CID 86664223

IUPAC8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2c(Cc3ccccc3)cc(C=O)cc2NC1=O
InChIInChI=1S/C17H15NO3/c1-11-17(20)18-15-9-13(10-19)8-14(16(15)21-11)7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H,18,20)
InChIKeyCPBXLOHXEOWBTE-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.81
Rot. Bonds3

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

8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (PubChem CID 86664223) has the molecular formula C17H15NO3 and a molecular weight of 281.31 g/mol. Its IUPAC name is 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.

Molecular Properties

Compound Name8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
PubChem CID86664223
Molecular FormulaC17H15NO3
Molecular Weight281.31 g/mol
Exact Mass281.11
IUPAC Name8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde
SMILESCC1Oc2c(Cc3ccccc3)cc(C=O)cc2NC1=O
InChIInChI=1S/C17H15NO3/c1-11-17(20)18-15-9-13(10-19)8-14(16(15)21-11)7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H,18,20)
InChIKeyCPBXLOHXEOWBTE-UHFFFAOYSA-N
XLogP2.81
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.81
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-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The IUPAC name of 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde (CID 86664223) is 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde.
What is the SMILES notation for 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The canonical SMILES for 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is CC1Oc2c(Cc3ccccc3)cc(C=O)cc2NC1=O.
What is the InChIKey of 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
The InChIKey is CPBXLOHXEOWBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO3/c1-11-17(20)18-15-9-13(10-19)8-14(16(15)21-11)7-12-5-3-2-4-6-12/h2-6,8-11H,7H2,1H3,(H,18,20).
What are the key properties of 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde?
8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde has a molecular weight of 281.31 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-2-methyl-3-oxo-4H-1,4-benzoxazine-6-carbaldehyde is sourced from PubChem (CID 86664223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).