4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid

C12H14BrNO4 — CID 70431952

IUPAC4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)c(O)c1CCCBr
InChIInChI=1S/C12H14BrNO4/c1-7(15)14-10-5-4-9(12(17)18)11(16)8(10)3-2-6-13/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyZMUXPJHZRWPUPI-UHFFFAOYSA-N
MW316.15 g/mol
LogP2.38
Rot. Bonds5

About 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid

4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid (PubChem CID 70431952) has the molecular formula C12H14BrNO4 and a molecular weight of 316.15 g/mol. Its IUPAC name is 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid
PubChem CID70431952
Molecular FormulaC12H14BrNO4
Molecular Weight316.15 g/mol
Exact Mass315.01
IUPAC Name4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid
SMILESCC(=O)Nc1ccc(C(=O)O)c(O)c1CCCBr
InChIInChI=1S/C12H14BrNO4/c1-7(15)14-10-5-4-9(12(17)18)11(16)8(10)3-2-6-13/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H,17,18)
InChIKeyZMUXPJHZRWPUPI-UHFFFAOYSA-N
XLogP2.38
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.15
LogP ≤ 52.38
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

methyl 4-acetamido-2-hydroxy-3-(2-hydroxyethyl)benzoate
CID 10706021
2-acetamido-4-hydroxybenzoic acid
CID 18452830
2-hydroxy-3,4-di(pentadecyl)benzoic acid
CID 139798783
2-(3-bromopropyl)-5-methylbenzoic acid
CID 118808242
4-(carboxymethylamino)-2-hydroxy-3-methylbenzoic acid
CID 90919313
2-acetamido-4,5-dihydroxybenzoic acid
CID 19386799
CID 170843062
CID 170843062
3-benzyl-2-hydroxy-4-methylbenzoic acid
CID 122423561
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
2-hydroxy-3,4-bis(methoxymethyl)benzoic acid
CID 174584016
2,3-di(icosyl)terephthalic acid
CID 89482295

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid?
The IUPAC name of 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid (CID 70431952) is 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid is CC(=O)Nc1ccc(C(=O)O)c(O)c1CCCBr.
What is the InChIKey of 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid?
The InChIKey is ZMUXPJHZRWPUPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO4/c1-7(15)14-10-5-4-9(12(17)18)11(16)8(10)3-2-6-13/h4-5,16H,2-3,6H2,1H3,(H,14,15)(H,17,18).
What are the key properties of 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid?
4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid has a molecular weight of 316.15 g/mol, XLogP of 2.38, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-(3-bromopropyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 70431952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).