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

C8H7BrN2O — CID 169482701

IUPAC3-(2-bromo-3-pyridinyl)prop-2-enamide
SMILESNC(=O)C=Cc1cccnc1Br
InChIInChI=1S/C8H7BrN2O/c9-8-6(2-1-5-11-8)3-4-7(10)12/h1-5H,(H2,10,12)
InChIKeyZYJGXGMEXUHCDS-UHFFFAOYSA-N
MW227.06 g/mol
LogP1.34
Rot. Bonds2

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

3-(2-bromo-3-pyridinyl)prop-2-enamide (PubChem CID 169482701) has the molecular formula C8H7BrN2O and a molecular weight of 227.06 g/mol. Its IUPAC name is 3-(2-bromo-3-pyridinyl)prop-2-enamide.

Molecular Properties

Compound Name3-(2-bromo-3-pyridinyl)prop-2-enamide
PubChem CID169482701
Molecular FormulaC8H7BrN2O
Molecular Weight227.06 g/mol
Exact Mass225.97
IUPAC Name3-(2-bromo-3-pyridinyl)prop-2-enamide
SMILESNC(=O)C=Cc1cccnc1Br
InChIInChI=1S/C8H7BrN2O/c9-8-6(2-1-5-11-8)3-4-7(10)12/h1-5H,(H2,10,12)
InChIKeyZYJGXGMEXUHCDS-UHFFFAOYSA-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-3-pyridinyl)prop-2-enamide?
The IUPAC name of 3-(2-bromo-3-pyridinyl)prop-2-enamide (CID 169482701) is 3-(2-bromo-3-pyridinyl)prop-2-enamide.
What is the SMILES notation for 3-(2-bromo-3-pyridinyl)prop-2-enamide?
The canonical SMILES for 3-(2-bromo-3-pyridinyl)prop-2-enamide is NC(=O)C=Cc1cccnc1Br.
What is the InChIKey of 3-(2-bromo-3-pyridinyl)prop-2-enamide?
The InChIKey is ZYJGXGMEXUHCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrN2O/c9-8-6(2-1-5-11-8)3-4-7(10)12/h1-5H,(H2,10,12).
What are the key properties of 3-(2-bromo-3-pyridinyl)prop-2-enamide?
3-(2-bromo-3-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 3-(2-bromo-3-pyridinyl)prop-2-enamide is sourced from PubChem (CID 169482701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).