4-(3-bromo-1,2-dihydroxypropyl)benzamide

C10H12BrNO3 — CID 171860109

IUPAC4-(3-bromo-1,2-dihydroxypropyl)benzamide
SMILESNC(=O)c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C10H12BrNO3/c11-5-8(13)9(14)6-1-3-7(4-2-6)10(12)15/h1-4,8-9,13-14H,5H2,(H2,12,15)
InChIKeyYABWBFHFHFEMIO-UHFFFAOYSA-N
MW274.11 g/mol
LogP0.57
Rot. Bonds4

About 4-(3-bromo-1,2-dihydroxypropyl)benzamide

4-(3-bromo-1,2-dihydroxypropyl)benzamide (PubChem CID 171860109) has the molecular formula C10H12BrNO3 and a molecular weight of 274.11 g/mol. Its IUPAC name is 4-(3-bromo-1,2-dihydroxypropyl)benzamide.

Molecular Properties

Compound Name4-(3-bromo-1,2-dihydroxypropyl)benzamide
PubChem CID171860109
Molecular FormulaC10H12BrNO3
Molecular Weight274.11 g/mol
Exact Mass273.00
IUPAC Name4-(3-bromo-1,2-dihydroxypropyl)benzamide
SMILESNC(=O)c1ccc(C(O)C(O)CBr)cc1
InChIInChI=1S/C10H12BrNO3/c11-5-8(13)9(14)6-1-3-7(4-2-6)10(12)15/h1-4,8-9,13-14H,5H2,(H2,12,15)
InChIKeyYABWBFHFHFEMIO-UHFFFAOYSA-N
XLogP0.57
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.11
LogP ≤ 50.57
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-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
[4-(3-bromo-1,2-dihydroxypropyl)phenyl]urea
CID 171860379
5-(3-bromo-1,2-dihydroxypropyl)-2-hydroxybenzamide
CID 171860447
4-[bromo(hydroxy)methyl]benzamide
CID 142783477
3-bromo-1-[4-(bromomethyl)phenyl]propane-1,2-diol
CID 171861047
3-(3-bromo-1,2-dihydroxypropyl)-5-nitrobenzamide
CID 171860886
4-(1-hydroxyethyl)benzamide
CID 22716490
4-(1-hydroxypropyl)benzamide
CID 118219631
2-[4-(3-bromo-1,2-dihydroxypropyl)phenyl]-2-methylpropanoic acid
CID 171860845
4-(4-amino-1,2-dihydroxy-4-oxobutyl)benzoic acid
CID 171899034
4-[4-(bromomethyl)phenyl]-3,4-dihydroxybutanamide
CID 171900239
4-(3-bromo-1,2-dihydroxypropyl)benzenesulfonyl fluoride
CID 171860298

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)benzamide?
The IUPAC name of 4-(3-bromo-1,2-dihydroxypropyl)benzamide (CID 171860109) is 4-(3-bromo-1,2-dihydroxypropyl)benzamide.
What is the SMILES notation for 4-(3-bromo-1,2-dihydroxypropyl)benzamide?
The canonical SMILES for 4-(3-bromo-1,2-dihydroxypropyl)benzamide is NC(=O)c1ccc(C(O)C(O)CBr)cc1.
What is the InChIKey of 4-(3-bromo-1,2-dihydroxypropyl)benzamide?
The InChIKey is YABWBFHFHFEMIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO3/c11-5-8(13)9(14)6-1-3-7(4-2-6)10(12)15/h1-4,8-9,13-14H,5H2,(H2,12,15).
What are the key properties of 4-(3-bromo-1,2-dihydroxypropyl)benzamide?
4-(3-bromo-1,2-dihydroxypropyl)benzamide has a molecular weight of 274.11 g/mol, XLogP of 0.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromo-1,2-dihydroxypropyl)benzamide is sourced from PubChem (CID 171860109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).