6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde

C16H14BrNO2 — CID 174635629

IUPAC6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde
SMILESCc1c(Br)ccc2c1C(C=O)N(c1ccccc1)CO2
InChIInChI=1S/C16H14BrNO2/c1-11-13(17)7-8-15-16(11)14(9-19)18(10-20-15)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3
InChIKeyACDQZTWJFJGSNH-UHFFFAOYSA-N
MW332.20 g/mol
LogP3.85
Rot. Bonds2

About 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde

6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde (PubChem CID 174635629) has the molecular formula C16H14BrNO2 and a molecular weight of 332.20 g/mol. Its IUPAC name is 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde.

Molecular Properties

Compound Name6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde
PubChem CID174635629
Molecular FormulaC16H14BrNO2
Molecular Weight332.20 g/mol
Exact Mass331.02
IUPAC Name6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde
SMILESCc1c(Br)ccc2c1C(C=O)N(c1ccccc1)CO2
InChIInChI=1S/C16H14BrNO2/c1-11-13(17)7-8-15-16(11)14(9-19)18(10-20-15)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3
InChIKeyACDQZTWJFJGSNH-UHFFFAOYSA-N
XLogP3.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
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 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde?
The IUPAC name of 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde (CID 174635629) is 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde.
What is the SMILES notation for 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde?
The canonical SMILES for 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde is Cc1c(Br)ccc2c1C(C=O)N(c1ccccc1)CO2.
What is the InChIKey of 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde?
The InChIKey is ACDQZTWJFJGSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO2/c1-11-13(17)7-8-15-16(11)14(9-19)18(10-20-15)12-5-3-2-4-6-12/h2-9,14H,10H2,1H3.
What are the key properties of 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde?
6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde has a molecular weight of 332.20 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-methyl-3-phenyl-2,4-dihydro-1,3-benzoxazine-4-carbaldehyde is sourced from PubChem (CID 174635629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).