2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile

C10H9N3O — CID 91377153

IUPAC2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile
SMILESN#CCn1cc2cccc(N)c2c1O
InChIInChI=1S/C10H9N3O/c11-4-5-13-6-7-2-1-3-8(12)9(7)10(13)14/h1-3,6,14H,5,12H2
InChIKeyBTDSSTLSVQCELR-UHFFFAOYSA-N
MW187.20 g/mol
LogP1.45
Rot. Bonds1

About 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile

2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile (PubChem CID 91377153) has the molecular formula C10H9N3O and a molecular weight of 187.20 g/mol. Its IUPAC name is 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile.

Molecular Properties

Compound Name2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile
PubChem CID91377153
Molecular FormulaC10H9N3O
Molecular Weight187.20 g/mol
Exact Mass187.07
IUPAC Name2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile
SMILESN#CCn1cc2cccc(N)c2c1O
InChIInChI=1S/C10H9N3O/c11-4-5-13-6-7-2-1-3-8(12)9(7)10(13)14/h1-3,6,14H,5,12H2
InChIKeyBTDSSTLSVQCELR-UHFFFAOYSA-N
XLogP1.45
TPSA74.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.20
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile?
The IUPAC name of 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile (CID 91377153) is 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile.
What is the SMILES notation for 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile?
The canonical SMILES for 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile is N#CCn1cc2cccc(N)c2c1O.
What is the InChIKey of 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile?
The InChIKey is BTDSSTLSVQCELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O/c11-4-5-13-6-7-2-1-3-8(12)9(7)10(13)14/h1-3,6,14H,5,12H2.
What are the key properties of 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile?
2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile has a molecular weight of 187.20 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-amino-1-hydroxyisoindol-2-yl)acetonitrile is sourced from PubChem (CID 91377153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).