8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

C9H8BrNO3 — CID 83825671

IUPAC8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CNc2cccc(Br)c2O1
InChIInChI=1S/C9H8BrNO3/c10-5-2-1-3-6-8(5)14-7(4-11-6)9(12)13/h1-3,7,11H,4H2,(H,12,13)
InChIKeyDCEUMEFZTOBKER-UHFFFAOYSA-N
MW258.07 g/mol
LogP1.71
Rot. Bonds1

About 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid

8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (PubChem CID 83825671) has the molecular formula C9H8BrNO3 and a molecular weight of 258.07 g/mol. Its IUPAC name is 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.

Molecular Properties

Compound Name8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
PubChem CID83825671
Molecular FormulaC9H8BrNO3
Molecular Weight258.07 g/mol
Exact Mass256.97
IUPAC Name8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid
SMILESO=C(O)C1CNc2cccc(Br)c2O1
InChIInChI=1S/C9H8BrNO3/c10-5-2-1-3-6-8(5)14-7(4-11-6)9(12)13/h1-3,7,11H,4H2,(H,12,13)
InChIKeyDCEUMEFZTOBKER-UHFFFAOYSA-N
XLogP1.71
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.07
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The IUPAC name of 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid (CID 83825671) is 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid.
What is the SMILES notation for 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The canonical SMILES for 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is O=C(O)C1CNc2cccc(Br)c2O1.
What is the InChIKey of 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
The InChIKey is DCEUMEFZTOBKER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrNO3/c10-5-2-1-3-6-8(5)14-7(4-11-6)9(12)13/h1-3,7,11H,4H2,(H,12,13).
What are the key properties of 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid?
8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid has a molecular weight of 258.07 g/mol, XLogP of 1.71, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylic acid is sourced from PubChem (CID 83825671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).