2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide

C12H15BrN2O2 — CID 103855736

IUPAC2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide
SMILESC=CCCOCCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-2-3-7-17-8-6-15-12(16)10-4-5-14-11(13)9-10/h2,4-5,9H,1,3,6-8H2,(H,15,16)
InChIKeySIUGGTVSJOMYBX-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.17
Rot. Bonds7

About 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide

2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide (PubChem CID 103855736) has the molecular formula C12H15BrN2O2 and a molecular weight of 299.17 g/mol. Its IUPAC name is 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide
PubChem CID103855736
Molecular FormulaC12H15BrN2O2
Molecular Weight299.17 g/mol
Exact Mass298.03
IUPAC Name2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide
SMILESC=CCCOCCNC(=O)c1ccnc(Br)c1
InChIInChI=1S/C12H15BrN2O2/c1-2-3-7-17-8-6-15-12(16)10-4-5-14-11(13)9-10/h2,4-5,9H,1,3,6-8H2,(H,15,16)
InChIKeySIUGGTVSJOMYBX-UHFFFAOYSA-N
XLogP2.17
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-but-3-enoxyethyl)-6-fluoropyridine-3-carboxamide
CID 103855656
2-bromo-N-[2-(carbamoylamino)ethyl]pyridine-4-carboxamide
CID 103755430
N-(2-but-3-enoxyethyl)-3-hydroxy-4-methoxybenzamide
CID 103857015
N-(2-but-3-enoxyethyl)-4-fluoro-3-methylbenzamide
CID 103855610
N-(2-but-3-enoxyethyl)-3-chloro-4-iodobenzamide
CID 113339522
N-(2-but-3-enoxyethyl)-1H-pyrazole-4-carboxamide
CID 103855622
4-bromo-N-(2-but-3-enoxyethyl)-2-hydroxybenzamide
CID 103857022
5-bromo-N-(2-but-3-enoxyethyl)-2-methylbenzamide
CID 103855682
2-bromo-N-(3,3-dimethylbutyl)pyridine-4-carboxamide
CID 103754460
2-bromo-N-(2-cyclohexyloxyethyl)pyridine-4-carboxamide
CID 113255607
2-amino-4-bromo-N-(2-but-3-enoxyethyl)benzamide
CID 102978755
2-bromo-N-(3-phenylmethoxypropyl)pyridine-4-carboxamide
CID 103754007

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide?
The IUPAC name of 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide (CID 103855736) is 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide?
The canonical SMILES for 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide is C=CCCOCCNC(=O)c1ccnc(Br)c1.
What is the InChIKey of 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide?
The InChIKey is SIUGGTVSJOMYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O2/c1-2-3-7-17-8-6-15-12(16)10-4-5-14-11(13)9-10/h2,4-5,9H,1,3,6-8H2,(H,15,16).
What are the key properties of 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide?
2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide has a molecular weight of 299.17 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-but-3-enoxyethyl)pyridine-4-carboxamide is sourced from PubChem (CID 103855736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).