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

C11H14BrNO3 — CID 171892135

IUPAC3-(4-bromo-1,2-dihydroxybutyl)benzamide
SMILESNC(=O)c1cccc(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H14BrNO3/c12-5-4-9(14)10(15)7-2-1-3-8(6-7)11(13)16/h1-3,6,9-10,14-15H,4-5H2,(H2,13,16)
InChIKeyUYKKRAJDUXJUJT-UHFFFAOYSA-N
MW288.14 g/mol
LogP0.96
Rot. Bonds5

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

3-(4-bromo-1,2-dihydroxybutyl)benzamide (PubChem CID 171892135) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is 3-(4-bromo-1,2-dihydroxybutyl)benzamide.

Molecular Properties

Compound Name3-(4-bromo-1,2-dihydroxybutyl)benzamide
PubChem CID171892135
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Name3-(4-bromo-1,2-dihydroxybutyl)benzamide
SMILESNC(=O)c1cccc(C(O)C(O)CCBr)c1
InChIInChI=1S/C11H14BrNO3/c12-5-4-9(14)10(15)7-2-1-3-8(6-7)11(13)16/h1-3,6,9-10,14-15H,4-5H2,(H2,13,16)
InChIKeyUYKKRAJDUXJUJT-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

3-(4-amino-1,2-dihydroxybutyl)benzamide
CID 171881383
3-(1,2,4-trihydroxybutyl)benzamide
CID 171872426
3-(4-bromo-1,2-dihydroxybutyl)benzenecarboximidamide
CID 171891979
4-(4-bromo-1,2-dihydroxybutyl)benzamide
CID 171892136
methyl 4-(3-carbamoylphenyl)-3,4-dihydroxybutanoate
CID 171895716
3-(dihydroxymethyl)benzamide
CID 174476205
3-(4-bromo-1,2-dihydroxybutyl)benzaldehyde
CID 171891629
3-[amino(hydroxy)methyl]benzamide
CID 140561822
4-bromo-1-[3-(chloromethyl)phenyl]butane-1,2-diol
CID 171891534
1-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]propan-1-one
CID 171874423
3-[3-(1,2-dihydroxy-4-sulfanylbutyl)phenyl]-3-oxopropanenitrile
CID 171874793
4-bromo-1-[3-(hydroxyiminomethyl)phenyl]butane-1,2-diol
CID 171892120

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)benzamide?
The IUPAC name of 3-(4-bromo-1,2-dihydroxybutyl)benzamide (CID 171892135) is 3-(4-bromo-1,2-dihydroxybutyl)benzamide.
What is the SMILES notation for 3-(4-bromo-1,2-dihydroxybutyl)benzamide?
The canonical SMILES for 3-(4-bromo-1,2-dihydroxybutyl)benzamide is NC(=O)c1cccc(C(O)C(O)CCBr)c1.
What is the InChIKey of 3-(4-bromo-1,2-dihydroxybutyl)benzamide?
The InChIKey is UYKKRAJDUXJUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrNO3/c12-5-4-9(14)10(15)7-2-1-3-8(6-7)11(13)16/h1-3,6,9-10,14-15H,4-5H2,(H2,13,16).
What are the key properties of 3-(4-bromo-1,2-dihydroxybutyl)benzamide?
3-(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 3-(4-bromo-1,2-dihydroxybutyl)benzamide is sourced from PubChem (CID 171892135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).