(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile

C10H10N2O — CID 90025493

IUPAC(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(CO)=C(\N)c1ccccc1
InChIInChI=1S/C10H10N2O/c11-6-9(7-13)10(12)8-4-2-1-3-5-8/h1-5,13H,7,12H2/b10-9+
InChIKeyZIOORIMLFCITBE-MDZDMXLPSA-N
MW174.20 g/mol
LogP0.87
Rot. Bonds2

About (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile

(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile (PubChem CID 90025493) has the molecular formula C10H10N2O and a molecular weight of 174.20 g/mol. Its IUPAC name is (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile
PubChem CID90025493
Molecular FormulaC10H10N2O
Molecular Weight174.20 g/mol
Exact Mass174.08
IUPAC Name(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(CO)=C(\N)c1ccccc1
InChIInChI=1S/C10H10N2O/c11-6-9(7-13)10(12)8-4-2-1-3-5-8/h1-5,13H,7,12H2/b10-9+
InChIKeyZIOORIMLFCITBE-MDZDMXLPSA-N
XLogP0.87
TPSA70.04 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile (CID 90025493) is (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile is N#C/C(CO)=C(\N)c1ccccc1.
What is the InChIKey of (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile?
The InChIKey is ZIOORIMLFCITBE-MDZDMXLPSA-N. The full InChI is InChI=1S/C10H10N2O/c11-6-9(7-13)10(12)8-4-2-1-3-5-8/h1-5,13H,7,12H2/b10-9+.
What are the key properties of (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile?
(E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile has a molecular weight of 174.20 g/mol, XLogP of 0.87, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-2-(hydroxymethyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 90025493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).