(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile

C10H9NO — CID 102248734

IUPAC(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
SMILESC/C(C#N)=C(/O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,12H,1H3/b10-8-
InChIKeyOTUGDYREALQXTG-NTMALXAHSA-N
MW159.19 g/mol
LogP2.50
Rot. Bonds1

About (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile

(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile (PubChem CID 102248734) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
PubChem CID102248734
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile
SMILESC/C(C#N)=C(/O)c1ccccc1
InChIInChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,12H,1H3/b10-8-
InChIKeyOTUGDYREALQXTG-NTMALXAHSA-N
XLogP2.50
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile (CID 102248734) is (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile is C/C(C#N)=C(/O)c1ccccc1.
What is the InChIKey of (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile?
The InChIKey is OTUGDYREALQXTG-NTMALXAHSA-N. The full InChI is InChI=1S/C10H9NO/c1-8(7-11)10(12)9-5-3-2-4-6-9/h2-6,12H,1H3/b10-8-.
What are the key properties of (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile?
(Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile has a molecular weight of 159.19 g/mol, XLogP of 2.50, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-hydroxy-2-methyl-3-phenylprop-2-enenitrile is sourced from PubChem (CID 102248734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).