8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

C9H10BrNO2 — CID 66545111

IUPAC8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1cc(Br)c2c(c1)NCCO2
InChIInChI=1S/C9H10BrNO2/c1-12-6-4-7(10)9-8(5-6)11-2-3-13-9/h4-5,11H,2-3H2,1H3
InChIKeyVZZDNGDAYDBDAE-UHFFFAOYSA-N
MW244.09 g/mol
LogP2.26
Rot. Bonds1

About 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine

8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 66545111) has the molecular formula C9H10BrNO2 and a molecular weight of 244.09 g/mol. Its IUPAC name is 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID66545111
Molecular FormulaC9H10BrNO2
Molecular Weight244.09 g/mol
Exact Mass242.99
IUPAC Name8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1cc(Br)c2c(c1)NCCO2
InChIInChI=1S/C9H10BrNO2/c1-12-6-4-7(10)9-8(5-6)11-2-3-13-9/h4-5,11H,2-3H2,1H3
InChIKeyVZZDNGDAYDBDAE-UHFFFAOYSA-N
XLogP2.26
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.09
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine (CID 66545111) is 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine is COc1cc(Br)c2c(c1)NCCO2.
What is the InChIKey of 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is VZZDNGDAYDBDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO2/c1-12-6-4-7(10)9-8(5-6)11-2-3-13-9/h4-5,11H,2-3H2,1H3.
What are the key properties of 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine?
8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 244.09 g/mol, XLogP of 2.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-methoxy-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 66545111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).