4-(4-bromo-1,2-dihydroxybutyl)benzamide

C11H14BrNO3 — CID 171892136

IUPAC4-(4-bromo-1,2-dihydroxybutyl)benzamide
SMILESNC(=O)c1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C11H14BrNO3/c12-6-5-9(14)10(15)7-1-3-8(4-2-7)11(13)16/h1-4,9-10,14-15H,5-6H2,(H2,13,16)
InChIKeyJYNAEEIMGGYLLL-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.96
Rot. Bonds5

About 4-(4-bromo-1,2-dihydroxybutyl)benzamide

4-(4-bromo-1,2-dihydroxybutyl)benzamide (PubChem CID 171892136) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 4-(4-bromo-1,2-dihydroxybutyl)benzamide.

Molecular Properties

Compound Name4-(4-bromo-1,2-dihydroxybutyl)benzamide
PubChem CID171892136
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name4-(4-bromo-1,2-dihydroxybutyl)benzamide
SMILESNC(=O)c1ccc(C(O)C(O)CCBr)cc1
InChIInChI=1S/C11H14BrNO3/c12-6-5-9(14)10(15)7-1-3-8(4-2-7)11(13)16/h1-4,9-10,14-15H,5-6H2,(H2,13,16)
InChIKeyJYNAEEIMGGYLLL-UHFFFAOYSA-N
XLogP0.96
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromo-1,2-dihydroxypropyl)benzamide
CID 171860109
3-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892135
4-bromo-1-[4-(bromomethyl)phenyl]butane-1,2-diol
CID 171893074
1-[4-(2-aminoethyl)phenyl]-4-bromobutane-1,2-diol
CID 171892061
4-[bromo(hydroxy)methyl]benzamide
CID 142783477
4-bromo-1-(4-trimethylsilylphenyl)butane-1,2-diol
CID 171892259
4-(4-bromo-1,2-dihydroxybutyl)benzonitrile
CID 171891735
1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881183
2-amino-1-[4-(4-amino-1,2-dihydroxybutyl)phenyl]ethanone
CID 171881746
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
5-(4-bromo-1,2-dihydroxybutyl)-1H-pyridin-2-one
CID 171893071
4-(1-hydroxyethyl)benzamide
CID 22716490

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)benzamide?
The IUPAC name of 4-(4-bromo-1,2-dihydroxybutyl)benzamide (CID 171892136) is 4-(4-bromo-1,2-dihydroxybutyl)benzamide.
What is the SMILES notation for 4-(4-bromo-1,2-dihydroxybutyl)benzamide?
The canonical SMILES for 4-(4-bromo-1,2-dihydroxybutyl)benzamide is NC(=O)c1ccc(C(O)C(O)CCBr)cc1.
What is the InChIKey of 4-(4-bromo-1,2-dihydroxybutyl)benzamide?
The InChIKey is JYNAEEIMGGYLLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c12-6-5-9(14)10(15)7-1-3-8(4-2-7)11(13)16/h1-4,9-10,14-15H,5-6H2,(H2,13,16).
What are the key properties of 4-(4-bromo-1,2-dihydroxybutyl)benzamide?
4-(4-bromo-1,2-dihydroxybutyl)benzamide has a molecular weight of 288.14 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-1,2-dihydroxybutyl)benzamide is sourced from PubChem (CID 171892136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).