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

C16H9Cl2NO2 — CID 2959134

IUPAC3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl2NO2/c17-13-3-2-11(7-14(13)18)12(8-19)5-10-1-4-15-16(6-10)21-9-20-15/h1-7H,9H2
InChIKeyQSISEYQVHGQWSQ-UHFFFAOYSA-N
MW318.16 g/mol
LogP4.79
Rot. Bonds2

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

3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 2959134) has the molecular formula C16H9Cl2NO2 and a molecular weight of 318.16 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
PubChem CID2959134
Molecular FormulaC16H9Cl2NO2
Molecular Weight318.16 g/mol
Exact Mass317.00
IUPAC Name3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H9Cl2NO2/c17-13-3-2-11(7-14(13)18)12(8-19)5-10-1-4-15-16(6-10)21-9-20-15/h1-7H,9H2
InChIKeyQSISEYQVHGQWSQ-UHFFFAOYSA-N
XLogP4.79
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.16
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
CID 127029468
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enenitrile
CID 147548701
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
(Z)-3-(1,3-benzodioxol-5-yl)-1-(3,4-dichlorophenyl)prop-2-en-1-one
CID 51665567
3-(1,3-benzodioxol-5-yl)-2-[4-(11-hydroxyundecoxy)phenyl]prop-2-enenitrile
CID 71272321
3-(1,3-benzodioxol-5-yl)-2-(4-undecoxyphenyl)prop-2-enenitrile
CID 123164306
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 126366430

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile (CID 2959134) is 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc2c(c1)OCO2)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is QSISEYQVHGQWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9Cl2NO2/c17-13-3-2-11(7-14(13)18)12(8-19)5-10-1-4-15-16(6-10)21-9-20-15/h1-7H,9H2.
What are the key properties of 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile?
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 318.16 g/mol, XLogP of 4.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 2959134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).