N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

C14H11BrN2O3 — CID 797668

IUPACN-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESNC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O3/c15-10-5-3-9(4-6-10)14(19)17-12(13(16)18)8-11-2-1-7-20-11/h1-8H,(H2,16,18)(H,17,19)/b12-8+
InChIKeyVGSLNIOWCXUSLA-XYOKQWHBSA-N
MW335.16 g/mol
LogP2.30
Rot. Bonds4

About N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide

N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (PubChem CID 797668) has the molecular formula C14H11BrN2O3 and a molecular weight of 335.16 g/mol. Its IUPAC name is N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.

Molecular Properties

Compound NameN-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
PubChem CID797668
Molecular FormulaC14H11BrN2O3
Molecular Weight335.16 g/mol
Exact Mass334.00
IUPAC NameN-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
SMILESNC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1
InChIInChI=1S/C14H11BrN2O3/c15-10-5-3-9(4-6-10)14(19)17-12(13(16)18)8-11-2-1-7-20-11/h1-8H,(H2,16,18)(H,17,19)/b12-8+
InChIKeyVGSLNIOWCXUSLA-XYOKQWHBSA-N
XLogP2.30
TPSA85.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.16
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The IUPAC name of N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide (CID 797668) is N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide.
What is the SMILES notation for N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The canonical SMILES for N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is NC(=O)/C(=C\c1ccco1)NC(=O)c1ccc(Br)cc1.
What is the InChIKey of N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
The InChIKey is VGSLNIOWCXUSLA-XYOKQWHBSA-N. The full InChI is InChI=1S/C14H11BrN2O3/c15-10-5-3-9(4-6-10)14(19)17-12(13(16)18)8-11-2-1-7-20-11/h1-8H,(H2,16,18)(H,17,19)/b12-8+.
What are the key properties of N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide?
N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide has a molecular weight of 335.16 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-3-amino-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide is sourced from PubChem (CID 797668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).