(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide

C10H8Br2N2O2 — CID 87826979

IUPAC(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide
SMILESNC(=O)/C=C/C(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C10H8Br2N2O2/c11-6-3-5(4-7(12)10(6)14)8(15)1-2-9(13)16/h1-4H,14H2,(H2,13,16)/b2-1+
InChIKeyLPLAUVGFYIJHPR-OWOJBTEDSA-N
MW347.99 g/mol
LogP2.02
Rot. Bonds3

About (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide

(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide (PubChem CID 87826979) has the molecular formula C10H8Br2N2O2 and a molecular weight of 347.99 g/mol. Its IUPAC name is (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide
PubChem CID87826979
Molecular FormulaC10H8Br2N2O2
Molecular Weight347.99 g/mol
Exact Mass345.90
IUPAC Name(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide
SMILESNC(=O)/C=C/C(=O)c1cc(Br)c(N)c(Br)c1
InChIInChI=1S/C10H8Br2N2O2/c11-6-3-5(4-7(12)10(6)14)8(15)1-2-9(13)16/h1-4H,14H2,(H2,13,16)/b2-1+
InChIKeyLPLAUVGFYIJHPR-OWOJBTEDSA-N
XLogP2.02
TPSA86.18 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.99
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide?
The IUPAC name of (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide (CID 87826979) is (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide is NC(=O)/C=C/C(=O)c1cc(Br)c(N)c(Br)c1.
What is the InChIKey of (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide?
The InChIKey is LPLAUVGFYIJHPR-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H8Br2N2O2/c11-6-3-5(4-7(12)10(6)14)8(15)1-2-9(13)16/h1-4H,14H2,(H2,13,16)/b2-1+.
What are the key properties of (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide?
(E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide has a molecular weight of 347.99 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(4-amino-3,5-dibromophenyl)-4-oxobut-2-enamide is sourced from PubChem (CID 87826979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).