(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile

C15H11NO2 — CID 22080485

IUPAC(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H11NO2/c16-10-13(12-4-2-1-3-5-12)8-11-6-7-14(17)15(18)9-11/h1-9,17-18H/b13-8+
InChIKeyUUDLANULWQCWAS-MDWZMJQESA-N
MW237.26 g/mol
LogP3.16
Rot. Bonds2

About (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile

(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile (PubChem CID 22080485) has the molecular formula C15H11NO2 and a molecular weight of 237.26 g/mol. Its IUPAC name is (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
PubChem CID22080485
Molecular FormulaC15H11NO2
Molecular Weight237.26 g/mol
Exact Mass237.08
IUPAC Name(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccc(O)c(O)c1)c1ccccc1
InChIInChI=1S/C15H11NO2/c16-10-13(12-4-2-1-3-5-12)8-11-6-7-14(17)15(18)9-11/h1-9,17-18H/b13-8+
InChIKeyUUDLANULWQCWAS-MDWZMJQESA-N
XLogP3.16
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.26
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile (CID 22080485) is (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile is N#C/C(=C\c1ccc(O)c(O)c1)c1ccccc1.
What is the InChIKey of (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile?
The InChIKey is UUDLANULWQCWAS-MDWZMJQESA-N. The full InChI is InChI=1S/C15H11NO2/c16-10-13(12-4-2-1-3-5-12)8-11-6-7-14(17)15(18)9-11/h1-9,17-18H/b13-8+.
What are the key properties of (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile?
(Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile has a molecular weight of 237.26 g/mol, XLogP of 3.16, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,4-dihydroxyphenyl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 22080485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).