2,4-dibromo-N-pent-3-ynylbenzamide

C12H11Br2NO — CID 104581244

IUPAC2,4-dibromo-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H11Br2NO/c1-2-3-4-7-15-12(16)10-6-5-9(13)8-11(10)14/h5-6,8H,4,7H2,1H3,(H,15,16)
InChIKeyWLCZEYPHZQCJHV-UHFFFAOYSA-N
MW345.03 g/mol
LogP3.35
Rot. Bonds3

About 2,4-dibromo-N-pent-3-ynylbenzamide

2,4-dibromo-N-pent-3-ynylbenzamide (PubChem CID 104581244) has the molecular formula C12H11Br2NO and a molecular weight of 345.03 g/mol. Its IUPAC name is 2,4-dibromo-N-pent-3-ynylbenzamide.

Molecular Properties

Compound Name2,4-dibromo-N-pent-3-ynylbenzamide
PubChem CID104581244
Molecular FormulaC12H11Br2NO
Molecular Weight345.03 g/mol
Exact Mass342.92
IUPAC Name2,4-dibromo-N-pent-3-ynylbenzamide
SMILESCC#CCCNC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H11Br2NO/c1-2-3-4-7-15-12(16)10-6-5-9(13)8-11(10)14/h5-6,8H,4,7H2,1H3,(H,15,16)
InChIKeyWLCZEYPHZQCJHV-UHFFFAOYSA-N
XLogP3.35
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.03
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,4-dibromo-N-(2-methoxyethyl)benzamide
CID 103882043
2,4-dibromo-N-(2-bromoethyl)benzamide
CID 107941215
2,4-dibromo-N-[2-[methyl(propan-2-yl)amino]ethyl]benzamide
CID 103882713
2,4-dibromo-N-(3-ethoxypropyl)benzamide
CID 103882188
2,4-dibromo-N-[3-oxo-3-(propan-2-ylamino)propyl]benzamide
CID 113345159
2,4-dibromo-N-(2-hydroxy-2-methylpropyl)benzamide
CID 103883047
2,5-difluoro-N-pent-3-ynylbenzamide
CID 115977378
4,5-dibromo-N-pent-3-ynylthiophene-2-carboxamide
CID 104581157
2-fluoro-4-methoxy-N-pent-3-ynylbenzamide
CID 103951557
2,4-dibromo-N-[2-(ethylsulfamoyl)ethyl]benzamide
CID 103882820
2,4-dibromo-N-(3-propoxypropyl)benzamide
CID 114020100
2,4-dibromo-N-methylbenzamide
CID 54214948

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-pent-3-ynylbenzamide?
The IUPAC name of 2,4-dibromo-N-pent-3-ynylbenzamide (CID 104581244) is 2,4-dibromo-N-pent-3-ynylbenzamide.
What is the SMILES notation for 2,4-dibromo-N-pent-3-ynylbenzamide?
The canonical SMILES for 2,4-dibromo-N-pent-3-ynylbenzamide is CC#CCCNC(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-pent-3-ynylbenzamide?
The InChIKey is WLCZEYPHZQCJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Br2NO/c1-2-3-4-7-15-12(16)10-6-5-9(13)8-11(10)14/h5-6,8H,4,7H2,1H3,(H,15,16).
What are the key properties of 2,4-dibromo-N-pent-3-ynylbenzamide?
2,4-dibromo-N-pent-3-ynylbenzamide has a molecular weight of 345.03 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-pent-3-ynylbenzamide is sourced from PubChem (CID 104581244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).