(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile

C16H10ClNO2 — CID 126371304

IUPAC(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)c1ccccc1
InChIInChI=1S/C16H10ClNO2/c17-14-8-16-15(19-10-20-16)7-12(14)6-13(9-18)11-4-2-1-3-5-11/h1-8H,10H2/b13-6+
InChIKeyXHWFNAALRXVJFJ-AWNIVKPZSA-N
MW283.71 g/mol
LogP4.13
Rot. Bonds2

About (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile

(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile (PubChem CID 126371304) has the molecular formula C16H10ClNO2 and a molecular weight of 283.71 g/mol. Its IUPAC name is (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
PubChem CID126371304
Molecular FormulaC16H10ClNO2
Molecular Weight283.71 g/mol
Exact Mass283.04
IUPAC Name(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc2c(cc1Cl)OCO2)c1ccccc1
InChIInChI=1S/C16H10ClNO2/c17-14-8-16-15(19-10-20-16)7-12(14)6-13(9-18)11-4-2-1-3-5-11/h1-8H,10H2/b13-6+
InChIKeyXHWFNAALRXVJFJ-AWNIVKPZSA-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

4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
CID 2979575
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
CID 7030088
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(E)-N-benzyl-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enamide
CID 6031391
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 25252439
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
(Z)-3-(2-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 177424330
(Z)-3-(6-nitro-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 2247731
(2E)-2-[(6-chloro-1,3-benzodioxol-5-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 6128855
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile (CID 126371304) is (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile is N#C/C(=C\c1cc2c(cc1Cl)OCO2)c1ccccc1.
What is the InChIKey of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The InChIKey is XHWFNAALRXVJFJ-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H10ClNO2/c17-14-8-16-15(19-10-20-16)7-12(14)6-13(9-18)11-4-2-1-3-5-11/h1-8H,10H2/b13-6+.
What are the key properties of (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-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 (Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126371304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).