2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide

C12H14BrN3O — CID 113255171

IUPAC2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1cccnc1Br
InChIInChI=1S/C12H14BrN3O/c1-3-16(8-9(2)7-14)12(17)10-5-4-6-15-11(10)13/h4-6,9H,3,8H2,1-2H3
InChIKeyTWYKVOJGBLPLTG-UHFFFAOYSA-N
MW296.17 g/mol
LogP2.47
Rot. Bonds4

About 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide

2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide (PubChem CID 113255171) has the molecular formula C12H14BrN3O and a molecular weight of 296.17 g/mol. Its IUPAC name is 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
PubChem CID113255171
Molecular FormulaC12H14BrN3O
Molecular Weight296.17 g/mol
Exact Mass295.03
IUPAC Name2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
SMILESCCN(CC(C)C#N)C(=O)c1cccnc1Br
InChIInChI=1S/C12H14BrN3O/c1-3-16(8-9(2)7-14)12(17)10-5-4-6-15-11(10)13/h4-6,9H,3,8H2,1-2H3
InChIKeyTWYKVOJGBLPLTG-UHFFFAOYSA-N
XLogP2.47
TPSA56.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.17
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-amino-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide
CID 62186486
N-(2-cyanopropyl)-N-ethyl-2-hydrazinylpyridine-3-carboxamide
CID 62247908
2-bromo-N-ethyl-N-(2-ethylbutyl)pyridine-3-carboxamide
CID 103752405
N-[(2R)-2-cyanopropyl]-N-ethyl-2-(2-methoxyethoxy)pyridine-3-carboxamide
CID 95276539
5-chloro-N-[(2R)-2-cyanopropyl]-N-ethylquinoline-8-carboxamide
CID 95281732
2-bromo-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754874
N-(2-cyanopropyl)-N-ethyl-2,3-dihydroxybenzamide
CID 114343549
2-amino-5-bromo-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide
CID 114193919
3-chloro-N-(2-cyanopropyl)-N-ethylpyridine-4-carboxamide
CID 66463593
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754870
N-(2-cyanopropyl)-N-ethyl-3-fluoro-2-(propylamino)pyridine-4-carboxamide
CID 105385733
4-chloro-N-(2-cyanopropyl)-N-ethyl-2-hydroxybenzamide
CID 54988577

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide (CID 113255171) is 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide is CCN(CC(C)C#N)C(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide?
The InChIKey is TWYKVOJGBLPLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O/c1-3-16(8-9(2)7-14)12(17)10-5-4-6-15-11(10)13/h4-6,9H,3,8H2,1-2H3.
What are the key properties of 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide?
2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide has a molecular weight of 296.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(2-cyanopropyl)-N-ethylpyridine-3-carboxamide is sourced from PubChem (CID 113255171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).