3-[amino(cyano)methyl]-2-hydroxybenzonitrile

C9H7N3O — CID 130862955

IUPAC3-[amino(cyano)methyl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(C(N)C#N)c1O
InChIInChI=1S/C9H7N3O/c10-4-6-2-1-3-7(9(6)13)8(12)5-11/h1-3,8,13H,12H2
InChIKeyHJTKOJKDXSONGL-UHFFFAOYSA-N
MW173.17 g/mol
LogP0.79
Rot. Bonds1

About 3-[amino(cyano)methyl]-2-hydroxybenzonitrile

3-[amino(cyano)methyl]-2-hydroxybenzonitrile (PubChem CID 130862955) has the molecular formula C9H7N3O and a molecular weight of 173.17 g/mol. Its IUPAC name is 3-[amino(cyano)methyl]-2-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[amino(cyano)methyl]-2-hydroxybenzonitrile
PubChem CID130862955
Molecular FormulaC9H7N3O
Molecular Weight173.17 g/mol
Exact Mass173.06
IUPAC Name3-[amino(cyano)methyl]-2-hydroxybenzonitrile
SMILESN#Cc1cccc(C(N)C#N)c1O
InChIInChI=1S/C9H7N3O/c10-4-6-2-1-3-7(9(6)13)8(12)5-11/h1-3,8,13H,12H2
InChIKeyHJTKOJKDXSONGL-UHFFFAOYSA-N
XLogP0.79
TPSA93.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[amino(cyano)methyl]-2-hydroxybenzonitrile?
The IUPAC name of 3-[amino(cyano)methyl]-2-hydroxybenzonitrile (CID 130862955) is 3-[amino(cyano)methyl]-2-hydroxybenzonitrile.
What is the SMILES notation for 3-[amino(cyano)methyl]-2-hydroxybenzonitrile?
The canonical SMILES for 3-[amino(cyano)methyl]-2-hydroxybenzonitrile is N#Cc1cccc(C(N)C#N)c1O.
What is the InChIKey of 3-[amino(cyano)methyl]-2-hydroxybenzonitrile?
The InChIKey is HJTKOJKDXSONGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O/c10-4-6-2-1-3-7(9(6)13)8(12)5-11/h1-3,8,13H,12H2.
What are the key properties of 3-[amino(cyano)methyl]-2-hydroxybenzonitrile?
3-[amino(cyano)methyl]-2-hydroxybenzonitrile has a molecular weight of 173.17 g/mol, XLogP of 0.79, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino(cyano)methyl]-2-hydroxybenzonitrile is sourced from PubChem (CID 130862955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).