2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile

C17H12BrNO2 — CID 6215169

IUPAC2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C17H12BrNO2/c18-16-4-2-1-3-13(16)7-10-17(20)14-5-8-15(9-6-14)21-12-11-19/h1-10H,12H2/b10-7+
InChIKeyHZQTVNYJQJWIKV-JXMROGBWSA-N
MW342.19 g/mol
LogP4.25
Rot. Bonds5

About 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile

2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile (PubChem CID 6215169) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
PubChem CID6215169
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Name2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile
SMILESN#CCOc1ccc(C(=O)/C=C/c2ccccc2Br)cc1
InChIInChI=1S/C17H12BrNO2/c18-16-4-2-1-3-13(16)7-10-17(20)14-5-8-15(9-6-14)21-12-11-19/h1-10H,12H2/b10-7+
InChIKeyHZQTVNYJQJWIKV-JXMROGBWSA-N
XLogP4.25
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-3-phenylprop-2-enoyl]phenoxy]acetonitrile
CID 92909370
2-[4-[(E)-3-(2-nitrophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555409
2-[4-[(E)-3-(4-fluorophenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 6215161
2-[4-[(E)-3-(3-ethoxy-2-propoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 16555434
(E)-3-(2-bromophenyl)-1-[3-[3-[3-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 169487983
2-[4-[(E)-3-oxo-3-(4-propoxyphenyl)prop-1-enyl]phenoxy]acetonitrile
CID 9034627
2-[4-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoyl]phenoxy]acetonitrile
CID 6215163
2-[4-[(E)-3-(3,4-difluorophenyl)-3-oxoprop-1-enyl]phenoxy]acetonitrile
CID 9035743
2-[4-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]phenoxy]acetonitrile
CID 75459133
2-[4-[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]phenoxy]acetonitrile
CID 78794031
1-(4-ethoxyphenyl)-3-naphthalen-1-ylprop-2-en-1-one
CID 2880362
(Z)-3-(2-bromophenyl)-N-cyanoprop-2-enamide
CID 142584939

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The IUPAC name of 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile (CID 6215169) is 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile.
What is the SMILES notation for 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The canonical SMILES for 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile is N#CCOc1ccc(C(=O)/C=C/c2ccccc2Br)cc1.
What is the InChIKey of 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile?
The InChIKey is HZQTVNYJQJWIKV-JXMROGBWSA-N. The full InChI is InChI=1S/C17H12BrNO2/c18-16-4-2-1-3-13(16)7-10-17(20)14-5-8-15(9-6-14)21-12-11-19/h1-10H,12H2/b10-7+.
What are the key properties of 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile?
2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile has a molecular weight of 342.19 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(2-bromophenyl)prop-2-enoyl]phenoxy]acetonitrile is sourced from PubChem (CID 6215169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).