3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

C15H12BrNO3 — CID 67228375

IUPAC3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cc2ccc(Br)o2)cc1OC
InChIInChI=1S/C15H12BrNO3/c1-18-13-5-3-10(8-14(13)19-2)11(9-17)7-12-4-6-15(16)20-12/h3-8H,1-2H3
InChIKeyNBCNWRBHQORTJJ-UHFFFAOYSA-N
MW334.17 g/mol
LogP4.12
Rot. Bonds4

About 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile

3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (PubChem CID 67228375) has the molecular formula C15H12BrNO3 and a molecular weight of 334.17 g/mol. Its IUPAC name is 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
PubChem CID67228375
Molecular FormulaC15H12BrNO3
Molecular Weight334.17 g/mol
Exact Mass333.00
IUPAC Name3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(C(C#N)=Cc2ccc(Br)o2)cc1OC
InChIInChI=1S/C15H12BrNO3/c1-18-13-5-3-10(8-14(13)19-2)11(9-17)7-12-4-6-15(16)20-12/h3-8H,1-2H3
InChIKeyNBCNWRBHQORTJJ-UHFFFAOYSA-N
XLogP4.12
TPSA55.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile (CID 67228375) is 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is COc1ccc(C(C#N)=Cc2ccc(Br)o2)cc1OC.
What is the InChIKey of 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
The InChIKey is NBCNWRBHQORTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO3/c1-18-13-5-3-10(8-14(13)19-2)11(9-17)7-12-4-6-15(16)20-12/h3-8H,1-2H3.
What are the key properties of 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile?
3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile has a molecular weight of 334.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromofuran-2-yl)-2-(3,4-dimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 67228375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).