3-amino-2-hydroxy-5-methylbenzonitrile

C8H8N2O — CID 171018045

IUPAC3-amino-2-hydroxy-5-methylbenzonitrile
SMILESCc1cc(N)c(O)c(C#N)c1
InChIInChI=1S/C8H8N2O/c1-5-2-6(4-9)8(11)7(10)3-5/h2-3,11H,10H2,1H3
InChIKeyNWUPFXFVBPDKDT-UHFFFAOYSA-N
MW148.16 g/mol
LogP1.15
Rot. Bonds

About 3-amino-2-hydroxy-5-methylbenzonitrile

3-amino-2-hydroxy-5-methylbenzonitrile (PubChem CID 171018045) has the molecular formula C8H8N2O and a molecular weight of 148.16 g/mol. Its IUPAC name is 3-amino-2-hydroxy-5-methylbenzonitrile.

Molecular Properties

Compound Name3-amino-2-hydroxy-5-methylbenzonitrile
PubChem CID171018045
Molecular FormulaC8H8N2O
Molecular Weight148.16 g/mol
Exact Mass148.06
IUPAC Name3-amino-2-hydroxy-5-methylbenzonitrile
SMILESCc1cc(N)c(O)c(C#N)c1
InChIInChI=1S/C8H8N2O/c1-5-2-6(4-9)8(11)7(10)3-5/h2-3,11H,10H2,1H3
InChIKeyNWUPFXFVBPDKDT-UHFFFAOYSA-N
XLogP1.15
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.16
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-hydroxy-5-methylbenzonitrile?
The IUPAC name of 3-amino-2-hydroxy-5-methylbenzonitrile (CID 171018045) is 3-amino-2-hydroxy-5-methylbenzonitrile.
What is the SMILES notation for 3-amino-2-hydroxy-5-methylbenzonitrile?
The canonical SMILES for 3-amino-2-hydroxy-5-methylbenzonitrile is Cc1cc(N)c(O)c(C#N)c1.
What is the InChIKey of 3-amino-2-hydroxy-5-methylbenzonitrile?
The InChIKey is NWUPFXFVBPDKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N2O/c1-5-2-6(4-9)8(11)7(10)3-5/h2-3,11H,10H2,1H3.
What are the key properties of 3-amino-2-hydroxy-5-methylbenzonitrile?
3-amino-2-hydroxy-5-methylbenzonitrile has a molecular weight of 148.16 g/mol, XLogP of 1.15, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-hydroxy-5-methylbenzonitrile is sourced from PubChem (CID 171018045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).