2-(4H-1,3-benzoxazol-5-ylidene)acetic acid

C9H7NO3 — CID 57164111

IUPAC2-(4H-1,3-benzoxazol-5-ylidene)acetic acid
SMILESO=C(O)C=C1C=Cc2ocnc2C1
InChIInChI=1S/C9H7NO3/c11-9(12)4-6-1-2-8-7(3-6)10-5-13-8/h1-2,4-5H,3H2,(H,11,12)
InChIKeyGGIAINVKAAJHRH-UHFFFAOYSA-N
MW177.16 g/mol
LogP1.25
Rot. Bonds1

About 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid

2-(4H-1,3-benzoxazol-5-ylidene)acetic acid (PubChem CID 57164111) has the molecular formula C9H7NO3 and a molecular weight of 177.16 g/mol. Its IUPAC name is 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid.

Molecular Properties

Compound Name2-(4H-1,3-benzoxazol-5-ylidene)acetic acid
PubChem CID57164111
Molecular FormulaC9H7NO3
Molecular Weight177.16 g/mol
Exact Mass177.04
IUPAC Name2-(4H-1,3-benzoxazol-5-ylidene)acetic acid
SMILESO=C(O)C=C1C=Cc2ocnc2C1
InChIInChI=1S/C9H7NO3/c11-9(12)4-6-1-2-8-7(3-6)10-5-13-8/h1-2,4-5H,3H2,(H,11,12)
InChIKeyGGIAINVKAAJHRH-UHFFFAOYSA-N
XLogP1.25
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid?
The IUPAC name of 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid (CID 57164111) is 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid.
What is the SMILES notation for 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid?
The canonical SMILES for 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid is O=C(O)C=C1C=Cc2ocnc2C1.
What is the InChIKey of 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid?
The InChIKey is GGIAINVKAAJHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO3/c11-9(12)4-6-1-2-8-7(3-6)10-5-13-8/h1-2,4-5H,3H2,(H,11,12).
What are the key properties of 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid?
2-(4H-1,3-benzoxazol-5-ylidene)acetic acid has a molecular weight of 177.16 g/mol, XLogP of 1.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4H-1,3-benzoxazol-5-ylidene)acetic acid is sourced from PubChem (CID 57164111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).