2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile

C16H11BrN2O3 — CID 1494564

IUPAC2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(Br)cc1C=C[N+](=O)[O-]
InChIInChI=1S/C16H11BrN2O3/c17-15-5-6-16(12(9-15)7-8-19(20)21)22-11-14-4-2-1-3-13(14)10-18/h1-9H,11H2
InChIKeyJXIUQTFEPIJJOB-UHFFFAOYSA-N
MW359.18 g/mol
LogP4.15
Rot. Bonds5

About 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile

2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile (PubChem CID 1494564) has the molecular formula C16H11BrN2O3 and a molecular weight of 359.18 g/mol. Its IUPAC name is 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile
PubChem CID1494564
Molecular FormulaC16H11BrN2O3
Molecular Weight359.18 g/mol
Exact Mass358.00
IUPAC Name2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile
SMILESN#Cc1ccccc1COc1ccc(Br)cc1C=C[N+](=O)[O-]
InChIInChI=1S/C16H11BrN2O3/c17-15-5-6-16(12(9-15)7-8-19(20)21)22-11-14-4-2-1-3-13(14)10-18/h1-9H,11H2
InChIKeyJXIUQTFEPIJJOB-UHFFFAOYSA-N
XLogP4.15
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-[(E)-2-nitroethenyl]-1-[(4-nitrophenyl)methoxy]benzene
CID 126374464
2-[[4-bromo-2-[2-cyano-2-(3-fluorophenyl)ethenyl]phenoxy]methyl]benzonitrile
CID 2971737
4-bromo-1-methoxy-2-[(Z)-2-nitroethenyl]benzene
CID 92527994
(2-cyanophenyl)methyl (E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoate
CID 7571341
2-[[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]methyl]benzonitrile
CID 63366051
2-[[2-[(6-bromo-2-methyl-4-oxoquinazolin-3-yl)iminomethyl]-4-nitrophenoxy]methyl]benzonitrile
CID 126305916
2-[[4-bromo-2-[(Z)-[2,4-dioxo-3-(2-phenylethyl)-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126013368
2-[(4-nitro-2-prop-2-enylphenoxy)methyl]benzonitrile
CID 7631814
(E)-3-[3-bromo-4-[(2-cyanophenyl)methoxy]phenyl]prop-2-enoate
CID 7257980
2-[[4-bromo-2-[(E)-[3-[(2R)-butan-2-yl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126019721
2-[[4-bromo-2-[(Z)-[3-[2-(4-fluorophenoxy)ethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzonitrile
CID 126060766
5-bromo-2-[(2-chlorophenyl)methoxy]benzaldehyde
CID 882526

Frequently Asked Questions

What is the IUPAC name of 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile (CID 1494564) is 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile is N#Cc1ccccc1COc1ccc(Br)cc1C=C[N+](=O)[O-].
What is the InChIKey of 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile?
The InChIKey is JXIUQTFEPIJJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11BrN2O3/c17-15-5-6-16(12(9-15)7-8-19(20)21)22-11-14-4-2-1-3-13(14)10-18/h1-9H,11H2.
What are the key properties of 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile?
2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile has a molecular weight of 359.18 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-bromo-2-(2-nitroethenyl)phenoxy]methyl]benzonitrile is sourced from PubChem (CID 1494564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).