3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile

C9H8N2O — CID 169483256

IUPAC3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC=Cc1ccc(O)cc1N
InChIInChI=1S/C9H8N2O/c10-5-1-2-7-3-4-8(12)6-9(7)11/h1-4,6,12H,11H2
InChIKeyVBJNOVWOHMSQIX-UHFFFAOYSA-N
MW160.18 g/mol
LogP1.51
Rot. Bonds1

About 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile

3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile (PubChem CID 169483256) has the molecular formula C9H8N2O and a molecular weight of 160.18 g/mol. Its IUPAC name is 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile
PubChem CID169483256
Molecular FormulaC9H8N2O
Molecular Weight160.18 g/mol
Exact Mass160.06
IUPAC Name3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile
SMILESN#CC=Cc1ccc(O)cc1N
InChIInChI=1S/C9H8N2O/c10-5-1-2-7-3-4-8(12)6-9(7)11/h1-4,6,12H,11H2
InChIKeyVBJNOVWOHMSQIX-UHFFFAOYSA-N
XLogP1.51
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.18
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile (CID 169483256) is 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile is N#CC=Cc1ccc(O)cc1N.
What is the InChIKey of 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile?
The InChIKey is VBJNOVWOHMSQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2O/c10-5-1-2-7-3-4-8(12)6-9(7)11/h1-4,6,12H,11H2.
What are the key properties of 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile?
3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile has a molecular weight of 160.18 g/mol, XLogP of 1.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-hydroxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 169483256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).