2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid

C10H12BrNO3 — CID 84713709

IUPAC2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid
SMILESCC1(C)Cc2nc(Br)oc2C(C(=O)O)C1
InChIInChI=1S/C10H12BrNO3/c1-10(2)3-5(8(13)14)7-6(4-10)12-9(11)15-7/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyOAAFVIKVOVXMBH-UHFFFAOYSA-N
MW274.11 g/mol
LogP2.58
Rot. Bonds1

About 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid

2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid (PubChem CID 84713709) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid.

Molecular Properties

Compound Name2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid
PubChem CID84713709
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid
SMILESCC1(C)Cc2nc(Br)oc2C(C(=O)O)C1
InChIInChI=1S/C10H12BrNO3/c1-10(2)3-5(8(13)14)7-6(4-10)12-9(11)15-7/h5H,3-4H2,1-2H3,(H,13,14)
InChIKeyOAAFVIKVOVXMBH-UHFFFAOYSA-N
XLogP2.58
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid?
The IUPAC name of 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid (CID 84713709) is 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid.
What is the SMILES notation for 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid?
The canonical SMILES for 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid is CC1(C)Cc2nc(Br)oc2C(C(=O)O)C1.
What is the InChIKey of 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid?
The InChIKey is OAAFVIKVOVXMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c1-10(2)3-5(8(13)14)7-6(4-10)12-9(11)15-7/h5H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid?
2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid has a molecular weight of 274.11 g/mol, XLogP of 2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5,5-dimethyl-6,7-dihydro-4H-1,3-benzoxazole-7-carboxylic acid is sourced from PubChem (CID 84713709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).