2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile

C11H9BrN2O3 — CID 59809845

IUPAC2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1OC/C=C/CBr
InChIInChI=1S/C11H9BrN2O3/c12-5-1-2-6-17-11-7-10(14(15)16)4-3-9(11)8-13/h1-4,7H,5-6H2/b2-1+
InChIKeyLUVJIYZTTDLCJF-OWOJBTEDSA-N
MW297.11 g/mol
LogP2.80
Rot. Bonds5

About 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile

2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile (PubChem CID 59809845) has the molecular formula C11H9BrN2O3 and a molecular weight of 297.11 g/mol. Its IUPAC name is 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile.

Molecular Properties

Compound Name2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
PubChem CID59809845
Molecular FormulaC11H9BrN2O3
Molecular Weight297.11 g/mol
Exact Mass295.98
IUPAC Name2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])cc1OC/C=C/CBr
InChIInChI=1S/C11H9BrN2O3/c12-5-1-2-6-17-11-7-10(14(15)16)4-3-9(11)8-13/h1-4,7H,5-6H2/b2-1+
InChIKeyLUVJIYZTTDLCJF-OWOJBTEDSA-N
XLogP2.80
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.11
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoroethoxy)-4-nitrobenzonitrile
CID 118262727
2-but-3-enoxy-4-nitrobenzonitrile
CID 21075384
1-[(E)-4-bromobut-2-enoxy]-3-nitrobenzene
CID 59809877
4-nitro-2-phenylmethoxybenzonitrile
CID 11780048
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
tert-butyl 4-(2-cyano-5-nitrophenoxy)butanoate
CID 54364895
4-chloro-2-[(2-chloro-4-nitrophenyl)methoxy]benzonitrile
CID 114322789
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
CID 90487099
2-(2,2-difluoroethoxy)-5-nitrobenzonitrile
CID 82003857
4-(2-bromo-4-nitrophenoxy)but-2-enoic acid
CID 175545802
2-(2-chloro-5-nitrophenoxy)acetaldehyde
CID 63990784
2-ethyl-4-nitrobenzonitrile
CID 67236310

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile?
The IUPAC name of 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile (CID 59809845) is 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile.
What is the SMILES notation for 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile?
The canonical SMILES for 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])cc1OC/C=C/CBr.
What is the InChIKey of 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile?
The InChIKey is LUVJIYZTTDLCJF-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H9BrN2O3/c12-5-1-2-6-17-11-7-10(14(15)16)4-3-9(11)8-13/h1-4,7H,5-6H2/b2-1+.
What are the key properties of 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile?
2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile has a molecular weight of 297.11 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile is sourced from PubChem (CID 59809845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).