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

C16H10BrNO2 — CID 126371449

IUPAC(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C16H10BrNO2/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+
InChIKeyYCVBRYDJOUSUMY-AWNIVKPZSA-N
MW328.17 g/mol
LogP4.24
Rot. Bonds2

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

(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile (PubChem CID 126371449) has the molecular formula C16H10BrNO2 and a molecular weight of 328.17 g/mol. Its IUPAC name is (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
PubChem CID126371449
Molecular FormulaC16H10BrNO2
Molecular Weight328.17 g/mol
Exact Mass326.99
IUPAC Name(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1cc2c(cc1Br)OCO2)c1ccccc1
InChIInChI=1S/C16H10BrNO2/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+
InChIKeyYCVBRYDJOUSUMY-AWNIVKPZSA-N
XLogP4.24
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 54.24
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-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
3-(6-bromo-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 2964031
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 1082604
2-(1,3-benzothiazol-2-yl)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3125365
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoic acid
CID 2979575
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
3-[[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoyl]amino]benzoic acid
CID 6166417
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 17479840
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile
CID 45119797
4-[2-(6-chloro-1,3-benzodioxol-5-yl)-1-cyanoethenyl]benzoate
CID 7030088

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile (CID 126371449) is (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile is N#C/C(=C\c1cc2c(cc1Br)OCO2)c1ccccc1.
What is the InChIKey of (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The InChIKey is YCVBRYDJOUSUMY-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H10BrNO2/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-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile has a molecular weight of 328.17 g/mol, XLogP of 4.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 126371449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).