2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide

C12H13BrN2O — CID 103754870

IUPAC2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCN(CCC)C(=O)c1cccnc1Br
InChIInChI=1S/C12H13BrN2O/c1-3-8-15(9-4-2)12(16)10-6-5-7-14-11(10)13/h1,5-7H,4,8-9H2,2H3
InChIKeyHFURJTPEEFQJDX-UHFFFAOYSA-N
MW281.15 g/mol
LogP2.33
Rot. Bonds4

About 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide

2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide (PubChem CID 103754870) has the molecular formula C12H13BrN2O and a molecular weight of 281.15 g/mol. Its IUPAC name is 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide.

Molecular Properties

Compound Name2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
PubChem CID103754870
Molecular FormulaC12H13BrN2O
Molecular Weight281.15 g/mol
Exact Mass280.02
IUPAC Name2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide
SMILESC#CCN(CCC)C(=O)c1cccnc1Br
InChIInChI=1S/C12H13BrN2O/c1-3-8-15(9-4-2)12(16)10-6-5-7-14-11(10)13/h1,5-7H,4,8-9H2,2H3
InChIKeyHFURJTPEEFQJDX-UHFFFAOYSA-N
XLogP2.33
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-ethyl-N-prop-2-ynylpyridine-3-carboxamide
CID 103754874
2-bromo-N-propyl-N-prop-2-ynylbenzamide
CID 78971034
2-bromo-N-[2-(dimethylamino)-2-oxoethyl]-N-propylpyridine-3-carboxamide
CID 103752570
N-propyl-N-prop-2-ynylquinoxaline-5-carboxamide
CID 104577691
2-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 78970596
3-amino-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 104742747
2-bromo-N-butyl-N-(2-hydroxyethyl)pyridine-3-carboxamide
CID 88634155
2,3-dichloro-N-propyl-N-prop-2-ynylbenzamide
CID 78971088
2,3-dimethyl-N-propyl-N-prop-2-ynylbenzamide
CID 78971123
2-fluoro-3-methyl-N-propyl-N-prop-2-ynylbenzamide
CID 80717799
6-bromo-N-propyl-N-prop-2-ynylpyridine-2-carboxamide
CID 103889845
2-bromo-N-ethyl-N-(2-ethylbutyl)pyridine-3-carboxamide
CID 103752405

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide?
The IUPAC name of 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide (CID 103754870) is 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide.
What is the SMILES notation for 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide?
The canonical SMILES for 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide is C#CCN(CCC)C(=O)c1cccnc1Br.
What is the InChIKey of 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide?
The InChIKey is HFURJTPEEFQJDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O/c1-3-8-15(9-4-2)12(16)10-6-5-7-14-11(10)13/h1,5-7H,4,8-9H2,2H3.
What are the key properties of 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide?
2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide has a molecular weight of 281.15 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-propyl-N-prop-2-ynylpyridine-3-carboxamide is sourced from PubChem (CID 103754870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).