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

C15H10BrIN2O2 — CID 4653091

IUPAC3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(I)o1
InChIInChI=1S/C15H10BrIN2O2/c1-9-4-2-3-5-13(9)19-15(20)10(8-18)6-11-7-12(16)14(17)21-11/h2-7H,1H3,(H,19,20)
InChIKeyWVYOBNBRHXDTFX-UHFFFAOYSA-N
MW457.07 g/mol
LogP4.50
Rot. Bonds3

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

3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide (PubChem CID 4653091) has the molecular formula C15H10BrIN2O2 and a molecular weight of 457.07 g/mol. Its IUPAC name is 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
PubChem CID4653091
Molecular FormulaC15H10BrIN2O2
Molecular Weight457.07 g/mol
Exact Mass455.90
IUPAC Name3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
SMILESCc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(I)o1
InChIInChI=1S/C15H10BrIN2O2/c1-9-4-2-3-5-13(9)19-15(20)10(8-18)6-11-7-12(16)14(17)21-11/h2-7H,1H3,(H,19,20)
InChIKeyWVYOBNBRHXDTFX-UHFFFAOYSA-N
XLogP4.50
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.07
LogP ≤ 54.50
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-(2,3-dimethylphenyl)prop-2-enamide
CID 3328426
(E)-3-[5-(3-chlorophenyl)furan-2-yl]-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 18863278
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 7911761
3-(3-bromo-4-hydroxy-5-nitrophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 3525537
(Z)-2-cyano-3-(2-hydroxy-5-phenyldiazenylphenyl)-N-(2-methylphenyl)prop-2-enamide
CID 137062718
3-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]-4-methylbenzoate
CID 7326870
3-(2-chlorophenyl)-2-cyano-N-(2-methylphenyl)prop-2-enamide
CID 4796926
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 71437858
(Z)-3-(2-bromoanilino)-2-cyano-N-(4-iodo-2-methylphenyl)prop-2-enamide
CID 108860220
(E)-3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)prop-2-enamide
CID 21382738
(Z)-2-cyano-N-(2-methylphenyl)-3-[5-(4-nitrophenyl)furan-2-yl]prop-2-enamide
CID 2208518
2-chloro-4-[5-[(E)-2-cyano-3-(2-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 1355016

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The IUPAC name of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide (CID 4653091) is 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide.
What is the SMILES notation for 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The canonical SMILES for 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide is Cc1ccccc1NC(=O)C(C#N)=Cc1cc(Br)c(I)o1.
What is the InChIKey of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
The InChIKey is WVYOBNBRHXDTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrIN2O2/c1-9-4-2-3-5-13(9)19-15(20)10(8-18)6-11-7-12(16)14(17)21-11/h2-7H,1H3,(H,19,20).
What are the key properties of 3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide?
3-(4-bromo-5-iodofuran-2-yl)-2-cyano-N-(2-methylphenyl)prop-2-enamide has a molecular weight of 457.07 g/mol, XLogP of 4.50, 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-methylphenyl)prop-2-enamide is sourced from PubChem (CID 4653091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).