2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid

C14H14N2O3 — CID 116691661

IUPAC2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESC#CCC(CC)Nc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H14N2O3/c1-3-5-10(4-2)15-14-16-11-7-6-9(13(17)18)8-12(11)19-14/h1,6-8,10H,4-5H2,2H3,(H,15,16)(H,17,18)
InChIKeyIGNMETSCAFBUAW-UHFFFAOYSA-N
MW258.28 g/mol
LogP2.74
Rot. Bonds5

About 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid

2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 116691661) has the molecular formula C14H14N2O3 and a molecular weight of 258.28 g/mol. Its IUPAC name is 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid
PubChem CID116691661
Molecular FormulaC14H14N2O3
Molecular Weight258.28 g/mol
Exact Mass258.10
IUPAC Name2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid
SMILESC#CCC(CC)Nc1nc2ccc(C(=O)O)cc2o1
InChIInChI=1S/C14H14N2O3/c1-3-5-10(4-2)15-14-16-11-7-6-9(13(17)18)8-12(11)19-14/h1,6-8,10H,4-5H2,2H3,(H,15,16)(H,17,18)
InChIKeyIGNMETSCAFBUAW-UHFFFAOYSA-N
XLogP2.74
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 52.74
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-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid (CID 116691661) is 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid is C#CCC(CC)Nc1nc2ccc(C(=O)O)cc2o1.
What is the InChIKey of 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is IGNMETSCAFBUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3/c1-3-5-10(4-2)15-14-16-11-7-6-9(13(17)18)8-12(11)19-14/h1,6-8,10H,4-5H2,2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid?
2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hex-5-yn-3-ylamino)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 116691661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).