6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile

C12H10N2O2 — CID 62354497

IUPAC6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile
SMILESC#CCNC1(C#N)COc2cc(O)ccc21
InChIInChI=1S/C12H10N2O2/c1-2-5-14-12(7-13)8-16-11-6-9(15)3-4-10(11)12/h1,3-4,6,14-15H,5,8H2
InChIKeyIHAQTTFOHOZZRV-UHFFFAOYSA-N
MW214.22 g/mol
LogP0.73
Rot. Bonds2

About 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile

6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile (PubChem CID 62354497) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile
PubChem CID62354497
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile
SMILESC#CCNC1(C#N)COc2cc(O)ccc21
InChIInChI=1S/C12H10N2O2/c1-2-5-14-12(7-13)8-16-11-6-9(15)3-4-10(11)12/h1,3-4,6,14-15H,5,8H2
InChIKeyIHAQTTFOHOZZRV-UHFFFAOYSA-N
XLogP0.73
TPSA65.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.73
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 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile?
The IUPAC name of 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile (CID 62354497) is 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile?
The canonical SMILES for 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile is C#CCNC1(C#N)COc2cc(O)ccc21.
What is the InChIKey of 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile?
The InChIKey is IHAQTTFOHOZZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-2-5-14-12(7-13)8-16-11-6-9(15)3-4-10(11)12/h1,3-4,6,14-15H,5,8H2.
What are the key properties of 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile?
6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile has a molecular weight of 214.22 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-3-(prop-2-ynylamino)-2H-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 62354497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).