4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile

C17H11NO3 — CID 5378026

IUPAC4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H11NO3/c18-10-13-3-1-12(2-4-13)5-7-15(19)14-6-8-16-17(9-14)21-11-20-16/h1-9H,11H2/b7-5+
InChIKeyZQEJYTZMWPPNAW-FNORWQNLSA-N
MW277.28 g/mol
LogP3.18
Rot. Bonds3

About 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile

4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile (PubChem CID 5378026) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
PubChem CID5378026
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
SMILESN#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C17H11NO3/c18-10-13-3-1-12(2-4-13)5-7-15(19)14-6-8-16-17(9-14)21-11-20-16/h1-9H,11H2/b7-5+
InChIKeyZQEJYTZMWPPNAW-FNORWQNLSA-N
XLogP3.18
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
(Z)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 5345192
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-tert-butylphenyl)prop-2-en-1-one
CID 6157122
(E)-1-(1,3-benzodioxol-5-yl)-3-(3,4-difluorophenyl)prop-2-en-1-one
CID 27113225
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 18076906
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-butoxyphenyl)prop-2-en-1-one
CID 17370249
ethyl 4-[3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzoate
CID 90707946
4-[3-(3,4-dimethylphenyl)-3-oxoprop-1-enyl]benzonitrile
CID 4811071
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
4-[(E)-3-(4-fluorophenyl)-3-oxoprop-1-enyl]benzonitrile
CID 7515031
1-(1,3-benzodioxol-5-yl)-3-(1-methylpyrazol-4-yl)prop-2-en-1-one
CID 4775869

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile (CID 5378026) is 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile is N#Cc1ccc(/C=C/C(=O)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile?
The InChIKey is ZQEJYTZMWPPNAW-FNORWQNLSA-N. The full InChI is InChI=1S/C17H11NO3/c18-10-13-3-1-12(2-4-13)5-7-15(19)14-6-8-16-17(9-14)21-11-20-16/h1-9H,11H2/b7-5+.
What are the key properties of 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile?
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile is sourced from PubChem (CID 5378026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).