2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide

C12H11BrClNO — CID 103578921

IUPAC2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H11BrClNO/c1-3-9(4-2)15-12(16)10-6-5-8(14)7-11(10)13/h1,5-7,9H,4H2,2H3,(H,15,16)
InChIKeyAWDFEHXYHGHHKR-UHFFFAOYSA-N
MW300.58 g/mol
LogP3.24
Rot. Bonds3

About 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide

2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide (PubChem CID 103578921) has the molecular formula C12H11BrClNO and a molecular weight of 300.58 g/mol. Its IUPAC name is 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide.

Molecular Properties

Compound Name2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
PubChem CID103578921
Molecular FormulaC12H11BrClNO
Molecular Weight300.58 g/mol
Exact Mass298.97
IUPAC Name2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide
SMILESC#CC(CC)NC(=O)c1ccc(Cl)cc1Br
InChIInChI=1S/C12H11BrClNO/c1-3-9(4-2)15-12(16)10-6-5-8(14)7-11(10)13/h1,5-7,9H,4H2,2H3,(H,15,16)
InChIKeyAWDFEHXYHGHHKR-UHFFFAOYSA-N
XLogP3.24
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.58
LogP ≤ 53.24
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-bromo-N-pent-1-yn-3-ylbenzamide
CID 103579076
2-bromo-4-chloro-N-(3-methylpentan-2-yl)benzamide
CID 103764241
2,4-difluoro-N-pent-1-yn-3-ylbenzamide
CID 103579084
4-chloro-2-fluoro-N-hex-1-yn-3-ylbenzamide
CID 103528497
2-fluoro-5-methyl-N-pent-1-yn-3-ylbenzamide
CID 103579381
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-2-bromo-4-chlorobenzamide
CID 107992470
2-bromo-4-chloro-N-(2-ethylbutyl)benzamide
CID 113257506
2-bromo-4-chloro-N-(4-hydroxybutan-2-yl)benzamide
CID 103825446
4-chloro-2-(pent-1-yn-3-ylcarbamoylamino)benzoic acid
CID 106232020
(2S)-2-[(2-bromo-4-chlorobenzoyl)amino]propanoic acid
CID 103821374
2-amino-5-hydroxy-N-pent-1-yn-3-ylbenzamide
CID 106223358
2-fluoro-N-pent-1-yn-3-yl-4-sulfamoylbenzamide
CID 103579485

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide?
The IUPAC name of 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide (CID 103578921) is 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide.
What is the SMILES notation for 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide?
The canonical SMILES for 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide is C#CC(CC)NC(=O)c1ccc(Cl)cc1Br.
What is the InChIKey of 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide?
The InChIKey is AWDFEHXYHGHHKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClNO/c1-3-9(4-2)15-12(16)10-6-5-8(14)7-11(10)13/h1,5-7,9H,4H2,2H3,(H,15,16).
What are the key properties of 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide?
2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide has a molecular weight of 300.58 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-chloro-N-pent-1-yn-3-ylbenzamide is sourced from PubChem (CID 103578921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).