7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine

C9H12BrNO — CID 70274930

IUPAC7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine
SMILESCN1CCOC2=C1CCC(Br)=C2
InChIInChI=1S/C9H12BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h6H,2-5H2,1H3
InChIKeyUPABOEZUMHTJBZ-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.23
Rot. Bonds

About 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine

7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine (PubChem CID 70274930) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine.

Molecular Properties

Compound Name7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine
PubChem CID70274930
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine
SMILESCN1CCOC2=C1CCC(Br)=C2
InChIInChI=1S/C9H12BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h6H,2-5H2,1H3
InChIKeyUPABOEZUMHTJBZ-UHFFFAOYSA-N
XLogP2.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine?
The IUPAC name of 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine (CID 70274930) is 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine.
What is the SMILES notation for 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine?
The canonical SMILES for 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine is CN1CCOC2=C1CCC(Br)=C2.
What is the InChIKey of 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine?
The InChIKey is UPABOEZUMHTJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-11-4-5-12-9-6-7(10)2-3-8(9)11/h6H,2-5H2,1H3.
What are the key properties of 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine?
7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine has a molecular weight of 230.10 g/mol, XLogP of 2.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-4-methyl-2,3,5,6-tetrahydro-1,4-benzoxazine is sourced from PubChem (CID 70274930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).