3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile

C9H8N2O2 — CID 16781636

IUPAC3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile
SMILESN#CC1(N)COc2cc(O)ccc21
InChIInChI=1S/C9H8N2O2/c10-4-9(11)5-13-8-3-6(12)1-2-7(8)9/h1-3,12H,5,11H2
InChIKeyNRVLUAXWWOGWGD-UHFFFAOYSA-N
MW176.17 g/mol
LogP0.46
Rot. Bonds

About 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile

3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile (PubChem CID 16781636) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile.

Molecular Properties

Compound Name3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile
PubChem CID16781636
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile
SMILESN#CC1(N)COc2cc(O)ccc21
InChIInChI=1S/C9H8N2O2/c10-4-9(11)5-13-8-3-6(12)1-2-7(8)9/h1-3,12H,5,11H2
InChIKeyNRVLUAXWWOGWGD-UHFFFAOYSA-N
XLogP0.46
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile?
The IUPAC name of 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile (CID 16781636) is 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile.
What is the SMILES notation for 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile?
The canonical SMILES for 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile is N#CC1(N)COc2cc(O)ccc21.
What is the InChIKey of 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile?
The InChIKey is NRVLUAXWWOGWGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-4-9(11)5-13-8-3-6(12)1-2-7(8)9/h1-3,12H,5,11H2.
What are the key properties of 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile?
3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.46, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-hydroxy-2H-1-benzofuran-3-carbonitrile is sourced from PubChem (CID 16781636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).