(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile

C16H9Br2NO2 — CID 127029468

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H9Br2NO2/c17-13-4-10(5-14(18)7-13)3-12(8-19)11-1-2-15-16(6-11)21-9-20-15/h1-7H,9H2/b12-3+
InChIKeyZTRZYRYQWNHXEJ-KGVSQERTSA-N
MW407.06 g/mol
LogP5.00
Rot. Bonds2

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile (PubChem CID 127029468) has the molecular formula C16H9Br2NO2 and a molecular weight of 407.06 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
PubChem CID127029468
Molecular FormulaC16H9Br2NO2
Molecular Weight407.06 g/mol
Exact Mass404.90
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H9Br2NO2/c17-13-4-10(5-14(18)7-13)3-12(8-19)11-1-2-15-16(6-11)21-9-20-15/h1-7H,9H2/b12-3+
InChIKeyZTRZYRYQWNHXEJ-KGVSQERTSA-N
XLogP5.00
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.06
LogP ≤ 55.00
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-phenylprop-2-enenitrile
CID 126367090
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(Z)-2-(1,3-benzodioxol-5-yl)-3-(5-iodofuran-2-yl)prop-2-enenitrile
CID 1299327
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(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-(3-nitrophenyl)prop-2-enenitrile
CID 126366430
(E)-2-(1,3-benzodioxol-5-yl)-3-[3,5-dibromo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366105
(E)-2-(1,3-benzodioxol-5-yl)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126366319
2-(1,3-benzodioxol-5-yl)-3-(4-hexoxy-3,5-dimethoxyphenyl)prop-2-enenitrile
CID 123199788
(E)-2-(1,3-benzodioxol-5-yl)-3-[4-[(2-chlorophenyl)methoxy]phenyl]prop-2-enenitrile
CID 126370803
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 39112732
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile (CID 127029468) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cc(Br)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile?
The InChIKey is ZTRZYRYQWNHXEJ-KGVSQERTSA-N. The full InChI is InChI=1S/C16H9Br2NO2/c17-13-4-10(5-14(18)7-13)3-12(8-19)11-1-2-15-16(6-11)21-9-20-15/h1-7H,9H2/b12-3+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile has a molecular weight of 407.06 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,5-dibromophenyl)prop-2-enenitrile is sourced from PubChem (CID 127029468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).