4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile

C17H10BrNO3 — CID 18076906

IUPAC4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H10BrNO3/c18-14-8-17-16(21-10-22-17)7-13(14)5-6-15(20)12-3-1-11(9-19)2-4-12/h1-8H,10H2/b6-5+
InChIKeyJQBXUJLYFNGUTG-AATRIKPKSA-N
MW356.18 g/mol
LogP3.95
Rot. Bonds3

About 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile

4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile (PubChem CID 18076906) has the molecular formula C17H10BrNO3 and a molecular weight of 356.18 g/mol. Its IUPAC name is 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
PubChem CID18076906
Molecular FormulaC17H10BrNO3
Molecular Weight356.18 g/mol
Exact Mass354.98
IUPAC Name4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
SMILESN#Cc1ccc(C(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1
InChIInChI=1S/C17H10BrNO3/c18-14-8-17-16(21-10-22-17)7-13(14)5-6-15(20)12-3-1-11(9-19)2-4-12/h1-8H,10H2/b6-5+
InChIKeyJQBXUJLYFNGUTG-AATRIKPKSA-N
XLogP3.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.18
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile
CID 10850129
4-[(E)-3-(1,3-benzodioxol-5-yl)-3-oxoprop-1-enyl]benzonitrile
CID 5378026
4-[(E)-3-(2-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enoyl]benzonitrile
CID 60593948
3-(6-bromo-1,3-benzodioxol-5-yl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 2880704
(E)-3-(6-amino-1,3-benzodioxol-5-yl)-1-phenylprop-2-en-1-one
CID 146468903
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
5-bromo-6-[(Z)-2-bromoethenyl]-1,3-benzodioxole
CID 166445962
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2-cyanoprop-2-enoate
CID 3103209
(E)-1-(1,3-benzodioxol-5-yl)-3-(4,5-dibromothiophen-2-yl)prop-2-en-1-one
CID 19568997
(E)-3-(2-bromo-4,5-dihydroxyphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 16638666
4-[(E)-3-(4-cyanophenyl)-3-oxoprop-1-enyl]benzoic acid
CID 6311508
(E)-3-(2-bromo-5-cyanophenyl)prop-2-enoic acid
CID 118997820

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile?
The IUPAC name of 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile (CID 18076906) is 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile.
What is the SMILES notation for 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile?
The canonical SMILES for 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile is N#Cc1ccc(C(=O)/C=C/c2cc3c(cc2Br)OCO3)cc1.
What is the InChIKey of 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile?
The InChIKey is JQBXUJLYFNGUTG-AATRIKPKSA-N. The full InChI is InChI=1S/C17H10BrNO3/c18-14-8-17-16(21-10-22-17)7-13(14)5-6-15(20)12-3-1-11(9-19)2-4-12/h1-8H,10H2/b6-5+.
What are the key properties of 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile?
4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile has a molecular weight of 356.18 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(6-bromo-1,3-benzodioxol-5-yl)prop-2-enoyl]benzonitrile is sourced from PubChem (CID 18076906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).