(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile

C9H8N2O2 — CID 130948807

IUPAC(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESN#Cc1cc(O)cc2c1OC[C@@H]2N
InChIInChI=1S/C9H8N2O2/c10-3-5-1-6(12)2-7-8(11)4-13-9(5)7/h1-2,8,12H,4,11H2/t8-/m0/s1
InChIKeyURBSFHQTAGQPIF-QMMMGPOBSA-N
MW176.17 g/mol
LogP0.66
Rot. Bonds

About (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile

(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile (PubChem CID 130948807) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile
PubChem CID130948807
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile
SMILESN#Cc1cc(O)cc2c1OC[C@@H]2N
InChIInChI=1S/C9H8N2O2/c10-3-5-1-6(12)2-7-8(11)4-13-9(5)7/h1-2,8,12H,4,11H2/t8-/m0/s1
InChIKeyURBSFHQTAGQPIF-QMMMGPOBSA-N
XLogP0.66
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 ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile?
The IUPAC name of (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile (CID 130948807) is (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile.
What is the SMILES notation for (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile?
The canonical SMILES for (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile is N#Cc1cc(O)cc2c1OC[C@@H]2N.
What is the InChIKey of (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile?
The InChIKey is URBSFHQTAGQPIF-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-3-5-1-6(12)2-7-8(11)4-13-9(5)7/h1-2,8,12H,4,11H2/t8-/m0/s1.
What are the key properties of (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile?
(3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-amino-5-hydroxy-2,3-dihydro-1-benzofuran-7-carbonitrile is sourced from PubChem (CID 130948807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).