(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile

C14H8INO3 — CID 1299327

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(I)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H8INO3/c15-14-4-2-11(19-14)5-10(7-16)9-1-3-12-13(6-9)18-8-17-12/h1-6H,8H2/b10-5+
InChIKeyRYTSUTLWBHOIRX-BJMVGYQFSA-N
MW365.13 g/mol
LogP3.68
Rot. Bonds2

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile (PubChem CID 1299327) has the molecular formula C14H8INO3 and a molecular weight of 365.13 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile
PubChem CID1299327
Molecular FormulaC14H8INO3
Molecular Weight365.13 g/mol
Exact Mass364.95
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(I)o1)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H8INO3/c15-14-4-2-11(19-14)5-10(7-16)9-1-3-12-13(6-9)18-8-17-12/h1-6H,8H2/b10-5+
InChIKeyRYTSUTLWBHOIRX-BJMVGYQFSA-N
XLogP3.68
TPSA55.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.13
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile (CID 1299327) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc(I)o1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile?
The InChIKey is RYTSUTLWBHOIRX-BJMVGYQFSA-N. The full InChI is InChI=1S/C14H8INO3/c15-14-4-2-11(19-14)5-10(7-16)9-1-3-12-13(6-9)18-8-17-12/h1-6H,8H2/b10-5+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile has a molecular weight of 365.13 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile is sourced from PubChem (CID 1299327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).