6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine

C16H16BrNO2 — CID 715076

IUPAC6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine
SMILESCCOc1ccc(N2COc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C16H16BrNO2/c1-2-19-15-6-4-14(5-7-15)18-10-12-9-13(17)3-8-16(12)20-11-18/h3-9H,2,10-11H2,1H3
InChIKeyKADIXNPUAVIANP-UHFFFAOYSA-N
MW334.21 g/mol
LogP4.20
Rot. Bonds3

About 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine

6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine (PubChem CID 715076) has the molecular formula C16H16BrNO2 and a molecular weight of 334.21 g/mol. Its IUPAC name is 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine
PubChem CID715076
Molecular FormulaC16H16BrNO2
Molecular Weight334.21 g/mol
Exact Mass333.04
IUPAC Name6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine
SMILESCCOc1ccc(N2COc3ccc(Br)cc3C2)cc1
InChIInChI=1S/C16H16BrNO2/c1-2-19-15-6-4-14(5-7-15)18-10-12-9-13(17)3-8-16(12)20-11-18/h3-9H,2,10-11H2,1H3
InChIKeyKADIXNPUAVIANP-UHFFFAOYSA-N
XLogP4.20
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.21
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine (CID 715076) is 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine is CCOc1ccc(N2COc3ccc(Br)cc3C2)cc1.
What is the InChIKey of 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine?
The InChIKey is KADIXNPUAVIANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrNO2/c1-2-19-15-6-4-14(5-7-15)18-10-12-9-13(17)3-8-16(12)20-11-18/h3-9H,2,10-11H2,1H3.
What are the key properties of 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine?
6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine has a molecular weight of 334.21 g/mol, XLogP of 4.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 715076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).