3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile

C15H11BrCl2N2O — CID 23737069

IUPAC3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESCN(C)c1oc(C=C(C#N)c2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C15H11BrCl2N2O/c1-20(2)15-13(16)7-11(21-15)5-9(8-19)12-4-3-10(17)6-14(12)18/h3-7H,1-2H3
InChIKeySGJNCNSYSZJUIQ-UHFFFAOYSA-N
MW386.08 g/mol
LogP5.48
Rot. Bonds3

About 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile

3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 23737069) has the molecular formula C15H11BrCl2N2O and a molecular weight of 386.08 g/mol. Its IUPAC name is 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
PubChem CID23737069
Molecular FormulaC15H11BrCl2N2O
Molecular Weight386.08 g/mol
Exact Mass383.94
IUPAC Name3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
SMILESCN(C)c1oc(C=C(C#N)c2ccc(Cl)cc2Cl)cc1Br
InChIInChI=1S/C15H11BrCl2N2O/c1-20(2)15-13(16)7-11(21-15)5-9(8-19)12-4-3-10(17)6-14(12)18/h3-7H,1-2H3
InChIKeySGJNCNSYSZJUIQ-UHFFFAOYSA-N
XLogP5.48
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.08
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile (CID 23737069) is 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile is CN(C)c1oc(C=C(C#N)c2ccc(Cl)cc2Cl)cc1Br.
What is the InChIKey of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is SGJNCNSYSZJUIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2N2O/c1-20(2)15-13(16)7-11(21-15)5-9(8-19)12-4-3-10(17)6-14(12)18/h3-7H,1-2H3.
What are the key properties of 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile?
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 386.08 g/mol, XLogP of 5.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 23737069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).