3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile

C13H7BrClNO — CID 76922529

IUPAC3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1ccc(Br)o1)c1ccccc1
InChIInChI=1S/C13H7BrClNO/c14-12-7-6-11(17-12)13(15)10(8-16)9-4-2-1-3-5-9/h1-7H
InChIKeyYKJLXBFRCUXOBS-UHFFFAOYSA-N
MW308.56 g/mol
LogP4.67
Rot. Bonds2

About 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile

3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile (PubChem CID 76922529) has the molecular formula C13H7BrClNO and a molecular weight of 308.56 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile
PubChem CID76922529
Molecular FormulaC13H7BrClNO
Molecular Weight308.56 g/mol
Exact Mass306.94
IUPAC Name3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile
SMILESN#CC(=C(Cl)c1ccc(Br)o1)c1ccccc1
InChIInChI=1S/C13H7BrClNO/c14-12-7-6-11(17-12)13(15)10(8-16)9-4-2-1-3-5-9/h1-7H
InChIKeyYKJLXBFRCUXOBS-UHFFFAOYSA-N
XLogP4.67
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.56
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile 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

(Z)-3-chloro-2,3-diphenylprop-2-enenitrile
CID 21395317
(E)-3-(2-bromofuran-3-yl)-3-chloro-2-phenylprop-2-enenitrile
CID 106854876
3-chloro-3-(2,5-dimethylfuran-3-yl)-2-phenylprop-2-enenitrile
CID 76922329
3-(3-bromo-5-fluorophenyl)-3-chloro-2-phenylprop-2-enenitrile
CID 76922667
(E)-3-chloro-3-iodo-2-phenylprop-2-enenitrile
CID 134893810
3-chloro-2-(4-methoxyphenyl)-3-phenylprop-2-enenitrile
CID 54029927
3-chloro-3-(4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 54258462
(Z)-3-chloro-3-(5-ethylfuran-2-yl)-2-pyridin-3-ylprop-2-enenitrile
CID 80523272
3-chloro-3-(2-methylsulfanylphenyl)-2-phenylprop-2-enenitrile
CID 79217106
(E)-3-chloro-3-(3-chlorothiophen-2-yl)-2-phenylprop-2-enenitrile
CID 80642554
3-chloro-3-(2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 76922450
(Z)-3-chloro-3-(3-chloro-2-methylphenyl)-2-phenylprop-2-enenitrile
CID 107097444

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile?
The IUPAC name of 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile (CID 76922529) is 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile?
The canonical SMILES for 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile is N#CC(=C(Cl)c1ccc(Br)o1)c1ccccc1.
What is the InChIKey of 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile?
The InChIKey is YKJLXBFRCUXOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClNO/c14-12-7-6-11(17-12)13(15)10(8-16)9-4-2-1-3-5-9/h1-7H.
What are the key properties of 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile?
3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile has a molecular weight of 308.56 g/mol, XLogP of 4.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-3-chloro-2-phenylprop-2-enenitrile is sourced from PubChem (CID 76922529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).