2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid

C9H6BrNO3 — CID 59127376

IUPAC2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid
SMILESO=C(O)Cc1noc2cc(Br)ccc12
InChIInChI=1S/C9H6BrNO3/c10-5-1-2-6-7(4-9(12)13)11-14-8(6)3-5/h1-3H,4H2,(H,12,13)
InChIKeyRONZZCMCCIGNDC-UHFFFAOYSA-N
MW256.06 g/mol
LogP2.22
Rot. Bonds2

About 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid

2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid (PubChem CID 59127376) has the molecular formula C9H6BrNO3 and a molecular weight of 256.06 g/mol. Its IUPAC name is 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid.

Molecular Properties

Compound Name2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid
PubChem CID59127376
Molecular FormulaC9H6BrNO3
Molecular Weight256.06 g/mol
Exact Mass254.95
IUPAC Name2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid
SMILESO=C(O)Cc1noc2cc(Br)ccc12
InChIInChI=1S/C9H6BrNO3/c10-5-1-2-6-7(4-9(12)13)11-14-8(6)3-5/h1-3H,4H2,(H,12,13)
InChIKeyRONZZCMCCIGNDC-UHFFFAOYSA-N
XLogP2.22
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.06
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid?
The IUPAC name of 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid (CID 59127376) is 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid.
What is the SMILES notation for 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid?
The canonical SMILES for 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid is O=C(O)Cc1noc2cc(Br)ccc12.
What is the InChIKey of 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid?
The InChIKey is RONZZCMCCIGNDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-5-1-2-6-7(4-9(12)13)11-14-8(6)3-5/h1-3H,4H2,(H,12,13).
What are the key properties of 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid?
2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid has a molecular weight of 256.06 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-1,2-benzoxazol-3-yl)acetic acid is sourced from PubChem (CID 59127376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).