(E)-3-(3-bromo-4-pyridinyl)prop-2-enamide

C8H7BrN2O — CID 131240805

IUPAC(E)-3-(3-bromo-4-pyridinyl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccncc1Br
InChIInChI=1S/C8H7BrN2O/c9-7-5-11-4-3-6(7)1-2-8(10)12/h1-5H,(H2,10,12)/b2-1+
InChIKeyXNLRUVHYBPTQLB-OWOJBTEDSA-N
MW227.06 g/mol
LogP1.34
Rot. Bonds2

About (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide

(E)-3-(3-bromo-4-pyridinyl)prop-2-enamide (PubChem CID 131240805) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-pyridinyl)prop-2-enamide
PubChem CID131240805
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name(E)-3-(3-bromo-4-pyridinyl)prop-2-enamide
SMILESNC(=O)/C=C/c1ccncc1Br
InChIInChI=1S/C8H7BrN2O/c9-7-5-11-4-3-6(7)1-2-8(10)12/h1-5H,(H2,10,12)/b2-1+
InChIKeyXNLRUVHYBPTQLB-OWOJBTEDSA-N
XLogP1.34
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.06
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide (CID 131240805) is (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide is NC(=O)/C=C/c1ccncc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide?
The InChIKey is XNLRUVHYBPTQLB-OWOJBTEDSA-N. The full InChI is InChI=1S/C8H7BrN2O/c9-7-5-11-4-3-6(7)1-2-8(10)12/h1-5H,(H2,10,12)/b2-1+.
What are the key properties of (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide?
(E)-3-(3-bromo-4-pyridinyl)prop-2-enamide has a molecular weight of 227.06 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-pyridinyl)prop-2-enamide is sourced from PubChem (CID 131240805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).