2-bromo-N-pent-1-yn-3-ylbenzamide

C12H12BrNO — CID 103579076

IUPAC2-bromo-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13/h1,5-9H,4H2,2H3,(H,14,15)
InChIKeyGBBNBBYSXHUDSR-UHFFFAOYSA-N
MW266.14 g/mol
LogP2.59
Rot. Bonds3

About 2-bromo-N-pent-1-yn-3-ylbenzamide

2-bromo-N-pent-1-yn-3-ylbenzamide (PubChem CID 103579076) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 2-bromo-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-bromo-N-pent-1-yn-3-ylbenzamide
PubChem CID103579076
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name2-bromo-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccccc1Br
InChIInChI=1S/C12H12BrNO/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13/h1,5-9H,4H2,2H3,(H,14,15)
InChIKeyGBBNBBYSXHUDSR-UHFFFAOYSA-N
XLogP2.59
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579350
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
CID 103578921
2-amino-3-chloro-N-pent-1-yn-3-ylbenzamide
CID 106223380
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
N-pent-1-yn-3-yl-1-benzothiophene-3-carboxamide
CID 103578886
3-amino-2-methoxy-N-pent-1-yn-3-ylbenzamide
CID 106223392
2-bromo-N-[1-(2-bromophenyl)ethyl]benzamide
CID 42998507
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
2,6-dimethoxy-N-pent-1-yn-3-ylbenzamide
CID 103579049
2-methyl-N-pent-1-yn-3-yl-5-sulfanylbenzamide
CID 106229815
5-bromo-N-pent-1-yn-3-ylpyridine-2-carboxamide
CID 103579168
2-hydroxy-5-iodo-N-pent-1-yn-3-ylbenzamide
CID 103579022

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2-bromo-N-pent-1-yn-3-ylbenzamide (CID 103579076) is 2-bromo-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2-bromo-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2-bromo-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1ccccc1Br.
What is the InChIKey of 2-bromo-N-pent-1-yn-3-ylbenzamide?
The InChIKey is GBBNBBYSXHUDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-3-9(4-2)14-12(15)10-7-5-6-8-11(10)13/h1,5-9H,4H2,2H3,(H,14,15).
What are the key properties of 2-bromo-N-pent-1-yn-3-ylbenzamide?
2-bromo-N-pent-1-yn-3-ylbenzamide has a molecular weight of 266.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103579076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).