(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile

C17H13NO3 — CID 127053249

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13NO3/c1-19-15-5-2-12(3-6-15)8-14(10-18)13-4-7-16-17(9-13)21-11-20-16/h2-9H,11H2,1H3/b14-8+
InChIKeyFXJHVQIWFVVRDH-RIYZIHGNSA-N
MW279.30 g/mol
LogP3.49
Rot. Bonds3

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (PubChem CID 127053249) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
PubChem CID127053249
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H13NO3/c1-19-15-5-2-12(3-6-15)8-14(10-18)13-4-7-16-17(9-13)21-11-20-16/h2-9H,11H2,1H3/b14-8+
InChIKeyFXJHVQIWFVVRDH-RIYZIHGNSA-N
XLogP3.49
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile (CID 127053249) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
The InChIKey is FXJHVQIWFVVRDH-RIYZIHGNSA-N. The full InChI is InChI=1S/C17H13NO3/c1-19-15-5-2-12(3-6-15)8-14(10-18)13-4-7-16-17(9-13)21-11-20-16/h2-9H,11H2,1H3/b14-8+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-enenitrile has a molecular weight of 279.30 g/mol, XLogP of 3.49, 3 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-(4-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 127053249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).