3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile

C16H12N2O — CID 142621730

IUPAC3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile
SMILESC#Cc1cccc(NCc2cc(C#N)ccc2O)c1
InChIInChI=1S/C16H12N2O/c1-2-12-4-3-5-15(9-12)18-11-14-8-13(10-17)6-7-16(14)19/h1,3-9,18-19H,11H2
InChIKeyVSYHUBZAFMHMJK-UHFFFAOYSA-N
MW248.29 g/mol
LogP2.86
Rot. Bonds3

About 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile

3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile (PubChem CID 142621730) has the molecular formula C16H12N2O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile.

Molecular Properties

Compound Name3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile
PubChem CID142621730
Molecular FormulaC16H12N2O
Molecular Weight248.29 g/mol
Exact Mass248.09
IUPAC Name3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile
SMILESC#Cc1cccc(NCc2cc(C#N)ccc2O)c1
InChIInChI=1S/C16H12N2O/c1-2-12-4-3-5-15(9-12)18-11-14-8-13(10-17)6-7-16(14)19/h1,3-9,18-19H,11H2
InChIKeyVSYHUBZAFMHMJK-UHFFFAOYSA-N
XLogP2.86
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile?
The IUPAC name of 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile (CID 142621730) is 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile.
What is the SMILES notation for 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile?
The canonical SMILES for 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile is C#Cc1cccc(NCc2cc(C#N)ccc2O)c1.
What is the InChIKey of 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile?
The InChIKey is VSYHUBZAFMHMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O/c1-2-12-4-3-5-15(9-12)18-11-14-8-13(10-17)6-7-16(14)19/h1,3-9,18-19H,11H2.
What are the key properties of 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile?
3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile has a molecular weight of 248.29 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethynylanilino)methyl]-4-hydroxybenzonitrile is sourced from PubChem (CID 142621730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).