3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

C16H12BrIN2O2 — CID 3328426

IUPAC3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cc(Br)c(I)o2)c1C
InChIInChI=1S/C16H12BrIN2O2/c1-9-4-3-5-14(10(9)2)20-16(21)11(8-19)6-12-7-13(17)15(18)22-12/h3-7H,1-2H3,(H,20,21)
InChIKeyFYWXARONAGYWPW-UHFFFAOYSA-N
MW471.09 g/mol
LogP4.81
Rot. Bonds3

About 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide

3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (PubChem CID 3328426) has the molecular formula C16H12BrIN2O2 and a molecular weight of 471.09 g/mol. Its IUPAC name is 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
PubChem CID3328426
Molecular FormulaC16H12BrIN2O2
Molecular Weight471.09 g/mol
Exact Mass469.91
IUPAC Name3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
SMILESCc1cccc(NC(=O)C(C#N)=Cc2cc(Br)c(I)o2)c1C
InChIInChI=1S/C16H12BrIN2O2/c1-9-4-3-5-14(10(9)2)20-16(21)11(8-19)6-12-7-13(17)15(18)22-12/h3-7H,1-2H3,(H,20,21)
InChIKeyFYWXARONAGYWPW-UHFFFAOYSA-N
XLogP4.81
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.09
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4653091
(Z)-2-cyano-3-(2,5-dimethylfuran-3-yl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 21374236
2-cyano-N-(2,3-dimethylphenyl)-3-(5-phenylsulfanylfuran-2-yl)prop-2-enamide
CID 1366613
(E)-2-cyano-3-[5-(2-cyanophenyl)furan-2-yl]-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126013865
(E)-3-(5-bromofuran-2-yl)-N-(3-chloro-2-methylphenyl)-2-cyanoprop-2-enamide
CID 1355894
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-fluorophenyl)prop-2-enamide
CID 27129602
(E)-2-cyano-3-(3,5-dibromo-2-ethoxyphenyl)-N-(2,3-dimethylphenyl)prop-2-enamide
CID 126056509
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(2-fluorophenyl)prop-2-enamide
CID 51167071
(Z)-3-(4-bromoanilino)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide
CID 108857338
2-cyano-N-(2,3-dimethylphenyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 4056707
2-cyano-N-(2,3-dimethylphenyl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide
CID 1266063
(E)-2-cyano-N-(2,3-dimethylphenyl)-3-(4-methoxy-3-methylphenyl)prop-2-enamide
CID 24582748

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide (CID 3328426) is 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is Cc1cccc(NC(=O)C(C#N)=Cc2cc(Br)c(I)o2)c1C.
What is the InChIKey of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
The InChIKey is FYWXARONAGYWPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrIN2O2/c1-9-4-3-5-14(10(9)2)20-16(21)11(8-19)6-12-7-13(17)15(18)22-12/h3-7H,1-2H3,(H,20,21).
What are the key properties of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide?
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide has a molecular weight of 471.09 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2,3-dimethylphenyl)prop-2-enamide is sourced from PubChem (CID 3328426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).