(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile

C16H10ClNO2 — CID 51059850

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C16H10ClNO2/c17-14-4-2-1-3-13(14)12(9-18)7-11-5-6-15-16(8-11)20-10-19-15/h1-8H,10H2/b12-7-
InChIKeyWSHYMOXWSMESML-GHXNOFRVSA-N
MW283.71 g/mol
LogP4.13
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile

(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile (PubChem CID 51059850) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
PubChem CID51059850
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1ccc2c(c1)OCO2)c1ccccc1Cl
InChIInChI=1S/C16H10ClNO2/c17-14-4-2-1-3-13(14)12(9-18)7-11-5-6-15-16(8-11)20-10-19-15/h1-8H,10H2/b12-7-
InChIKeyWSHYMOXWSMESML-GHXNOFRVSA-N
XLogP4.13
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 54.13
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

(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
CID 6015742
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
2-(2-chlorophenyl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 696764
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(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
2-(2-chlorophenyl)-3-(4-phenylsulfanylphenyl)prop-2-enenitrile
CID 3447888
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
N-[(E)-1-(1,3-benzodioxol-5-yl)-3-hydrazinyl-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
CID 20831612
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6109259

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile (CID 51059850) is (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile is N#C/C(=C/c1ccc2c(c1)OCO2)c1ccccc1Cl.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
The InChIKey is WSHYMOXWSMESML-GHXNOFRVSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-14-4-2-1-3-13(14)12(9-18)7-11-5-6-15-16(8-11)20-10-19-15/h1-8H,10H2/b12-7-.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile?
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile has a molecular weight of 283.71 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 51059850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).