2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid

C16H10N2O3 — CID 116690362

IUPAC2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C16H10N2O3/c1-2-10-4-3-5-12(8-10)17-16-18-13-7-6-11(15(19)20)9-14(13)21-16/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyTWCMGNFRFHDIML-UHFFFAOYSA-N
MW278.27 g/mol
LogP3.25
Rot. Bonds3

About 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid

2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116690362) has the molecular formula C16H10N2O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116690362
Molecular FormulaC16H10N2O3
Molecular Weight278.27 g/mol
Exact Mass278.07
IUPAC Name2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid
SMILESC#Cc1cccc(Nc2nc3ccc(C(=O)O)cc3o2)c1
InChIInChI=1S/C16H10N2O3/c1-2-10-4-3-5-12(8-10)17-16-18-13-7-6-11(15(19)20)9-14(13)21-16/h1,3-9H,(H,17,18)(H,19,20)
InChIKeyTWCMGNFRFHDIML-UHFFFAOYSA-N
XLogP3.25
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid (CID 116690362) is 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid is C#Cc1cccc(Nc2nc3ccc(C(=O)O)cc3o2)c1.
What is the InChIKey of 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is TWCMGNFRFHDIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O3/c1-2-10-4-3-5-12(8-10)17-16-18-13-7-6-11(15(19)20)9-14(13)21-16/h1,3-9H,(H,17,18)(H,19,20).
What are the key properties of 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid?
2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 278.27 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethynylanilino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116690362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).