(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide

C13H13BrN2O — CID 40648284

IUPAC(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O/c1-2-6-16-13(17)11(9-15)7-10-4-3-5-12(14)8-10/h3-5,7-8H,2,6H2,1H3,(H,16,17)/b11-7+
InChIKeyDEXGEGJLTKWZHE-YRNVUSSQSA-N
MW293.16 g/mol
LogP2.88
Rot. Bonds4

About (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide

(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide (PubChem CID 40648284) has the molecular formula C13H13BrN2O and a molecular weight of 293.16 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide
PubChem CID40648284
Molecular FormulaC13H13BrN2O
Molecular Weight293.16 g/mol
Exact Mass292.02
IUPAC Name(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide
SMILESCCCNC(=O)/C(C#N)=C/c1cccc(Br)c1
InChIInChI=1S/C13H13BrN2O/c1-2-6-16-13(17)11(9-15)7-10-4-3-5-12(14)8-10/h3-5,7-8H,2,6H2,1H3,(H,16,17)/b11-7+
InChIKeyDEXGEGJLTKWZHE-YRNVUSSQSA-N
XLogP2.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.16
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide (CID 40648284) is (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide is CCCNC(=O)/C(C#N)=C/c1cccc(Br)c1.
What is the InChIKey of (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide?
The InChIKey is DEXGEGJLTKWZHE-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H13BrN2O/c1-2-6-16-13(17)11(9-15)7-10-4-3-5-12(14)8-10/h3-5,7-8H,2,6H2,1H3,(H,16,17)/b11-7+.
What are the key properties of (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide?
(E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide has a molecular weight of 293.16 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-2-cyano-N-propylprop-2-enamide is sourced from PubChem (CID 40648284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).