2-bromo-N-but-3-ynyl-5-iodobenzamide

C11H9BrINO — CID 103989976

IUPAC2-bromo-N-but-3-ynyl-5-iodobenzamide
SMILESC#CCCNC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H9BrINO/c1-2-3-6-14-11(15)9-7-8(13)4-5-10(9)12/h1,4-5,7H,3,6H2,(H,14,15)
InChIKeyPNHXEPWERBEXMS-UHFFFAOYSA-N
MW378.01 g/mol
LogP2.81
Rot. Bonds3

About 2-bromo-N-but-3-ynyl-5-iodobenzamide

2-bromo-N-but-3-ynyl-5-iodobenzamide (PubChem CID 103989976) has the molecular formula C11H9BrINO and a molecular weight of 378.01 g/mol. Its IUPAC name is 2-bromo-N-but-3-ynyl-5-iodobenzamide.

Molecular Properties

Compound Name2-bromo-N-but-3-ynyl-5-iodobenzamide
PubChem CID103989976
Molecular FormulaC11H9BrINO
Molecular Weight378.01 g/mol
Exact Mass376.89
IUPAC Name2-bromo-N-but-3-ynyl-5-iodobenzamide
SMILESC#CCCNC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C11H9BrINO/c1-2-3-6-14-11(15)9-7-8(13)4-5-10(9)12/h1,4-5,7H,3,6H2,(H,14,15)
InChIKeyPNHXEPWERBEXMS-UHFFFAOYSA-N
XLogP2.81
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.01
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-iodo-N-[3-(methylamino)-3-oxopropyl]benzamide
CID 103995758
N-(4-amino-4-sulfanylidenebutyl)-2-bromo-5-iodobenzamide
CID 114027669
5-amino-2-bromo-N-hex-5-ynylbenzamide
CID 114158305
2-bromo-5-iodobenzohydrazide
CID 3623021
2-bromo-5-iodo-N-(2-phenoxyethyl)benzamide
CID 103988921
2-bromo-N-[2-(5-bromothiophen-2-yl)ethyl]-5-iodobenzamide
CID 114139345
2-bromo-N-(5-bromo-4-methylpentyl)-5-iodobenzamide
CID 106157956
2-bromo-5-iodo-N-(2,2,3,3-tetrafluoropropyl)benzamide
CID 103528337
2-bromo-5-iodo-N-(2-thiophen-2-ylethyl)benzamide
CID 113362373
2-bromo-N-hex-5-ynyl-5-methoxybenzamide
CID 113256097
2-bromo-N-[2-(dimethylamino)propyl]-5-iodobenzamide
CID 103994631
N-(2-amino-2-ethylbutyl)-2-bromo-5-iodobenzamide
CID 114026196

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-but-3-ynyl-5-iodobenzamide?
The IUPAC name of 2-bromo-N-but-3-ynyl-5-iodobenzamide (CID 103989976) is 2-bromo-N-but-3-ynyl-5-iodobenzamide.
What is the SMILES notation for 2-bromo-N-but-3-ynyl-5-iodobenzamide?
The canonical SMILES for 2-bromo-N-but-3-ynyl-5-iodobenzamide is C#CCCNC(=O)c1cc(I)ccc1Br.
What is the InChIKey of 2-bromo-N-but-3-ynyl-5-iodobenzamide?
The InChIKey is PNHXEPWERBEXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINO/c1-2-3-6-14-11(15)9-7-8(13)4-5-10(9)12/h1,4-5,7H,3,6H2,(H,14,15).
What are the key properties of 2-bromo-N-but-3-ynyl-5-iodobenzamide?
2-bromo-N-but-3-ynyl-5-iodobenzamide has a molecular weight of 378.01 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-but-3-ynyl-5-iodobenzamide is sourced from PubChem (CID 103989976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).