(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile

C15H13BrN2O — CID 45119797

IUPAC(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESCN(C)c1oc(/C=C(/C#N)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrN2O/c1-18(2)15-14(16)9-13(19-15)8-12(10-17)11-6-4-3-5-7-11/h3-9H,1-2H3/b12-8-
InChIKeyPLVHFNXDCGDUCX-WQLSENKSSA-N
MW317.19 g/mol
LogP4.17
Rot. Bonds3

About (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile

(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile (PubChem CID 45119797) has the molecular formula C15H13BrN2O and a molecular weight of 317.19 g/mol. Its IUPAC name is (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile
PubChem CID45119797
Molecular FormulaC15H13BrN2O
Molecular Weight317.19 g/mol
Exact Mass316.02
IUPAC Name(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile
SMILESCN(C)c1oc(/C=C(/C#N)c2ccccc2)cc1Br
InChIInChI=1S/C15H13BrN2O/c1-18(2)15-14(16)9-13(19-15)8-12(10-17)11-6-4-3-5-7-11/h3-9H,1-2H3/b12-8-
InChIKeyPLVHFNXDCGDUCX-WQLSENKSSA-N
XLogP4.17
TPSA40.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.19
LogP ≤ 54.17
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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Related Compounds

3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(2,4-dichlorophenyl)prop-2-enenitrile
CID 23737069
3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-cyano-N-phenylprop-2-enamide
CID 71437858
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 21381699
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
(E)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-[4-bromo-5-(dimethylamino)furan-2-yl]prop-2-enoic acid
CID 8705704
3-[4-(2-cyano-2-phenylethenyl)-2,5-bis[4-(dimethylamino)phenyl]phenyl]-2-phenylprop-2-enenitrile
CID 91501383
3-[4-[(dimethylamino)methyl]phenyl]-2-phenylprop-2-enenitrile
CID 76517334
(Z)-3-(2-hydroxyphenyl)-2-phenylprop-2-enenitrile
CID 177424330
3-(5-bromofuran-2-yl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 2971977
(E)-3-[5-(4-bromo-2-nitrophenyl)furan-2-yl]-2-phenylprop-2-enenitrile
CID 126371455
4-oxo-2-phenylpent-2-enenitrile
CID 91279412

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile (CID 45119797) is (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile is CN(C)c1oc(/C=C(/C#N)c2ccccc2)cc1Br.
What is the InChIKey of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile?
The InChIKey is PLVHFNXDCGDUCX-WQLSENKSSA-N. The full InChI is InChI=1S/C15H13BrN2O/c1-18(2)15-14(16)9-13(19-15)8-12(10-17)11-6-4-3-5-7-11/h3-9H,1-2H3/b12-8-.
What are the key properties of (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile?
(E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile has a molecular weight of 317.19 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-bromo-5-(dimethylamino)furan-2-yl]-2-phenylprop-2-enenitrile is sourced from PubChem (CID 45119797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).