4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid

C10H9BrClNO4 — CID 175366373

IUPAC4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid
SMILESCC(=O)Nc1c(CCl)cc(C(=O)O)c(O)c1Br
InChIInChI=1S/C10H9BrClNO4/c1-4(14)13-8-5(3-12)2-6(10(16)17)9(15)7(8)11/h2,15H,3H2,1H3,(H,13,14)(H,16,17)
InChIKeyBAWYQDSYWSLOFB-UHFFFAOYSA-N
MW322.54 g/mol
LogP2.55
Rot. Bonds3

About 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid

4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid (PubChem CID 175366373) has the molecular formula C10H9BrClNO4 and a molecular weight of 322.54 g/mol. Its IUPAC name is 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid
PubChem CID175366373
Molecular FormulaC10H9BrClNO4
Molecular Weight322.54 g/mol
Exact Mass320.94
IUPAC Name4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid
SMILESCC(=O)Nc1c(CCl)cc(C(=O)O)c(O)c1Br
InChIInChI=1S/C10H9BrClNO4/c1-4(14)13-8-5(3-12)2-6(10(16)17)9(15)7(8)11/h2,15H,3H2,1H3,(H,13,14)(H,16,17)
InChIKeyBAWYQDSYWSLOFB-UHFFFAOYSA-N
XLogP2.55
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.54
LogP ≤ 52.55
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-acetamido-3,5-dichloro-2-hydroxybenzoic acid
CID 172866613
5-(chloromethyl)-3,4-dihydroxy-2-methylbenzoic acid
CID 170349965
3-bromo-2,4-dihydroxy-5-methylbenzoic acid
CID 84803245
3,5-dibromo-4-ethyl-2-hydroxybenzoic acid
CID 118470102
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
N-[2-bromo-4-(chloromethyl)-5-methylphenyl]acetamide
CID 58695048
3,5-diacetamido-2-bromobenzoic acid
CID 142675642
5-acetamido-3-amino-2-hydroxybenzoic acid
CID 154386906
5-(chloromethyl)-2,4-difluorobenzoic acid
CID 112693918
5-(chloromethyl)-6-(difluoromethyl)-2-methylpyridine-3-carboxylic acid
CID 130090507
6-(chloromethyl)-2-(difluoromethyl)-3-hydroxypyridine-4-carboxylic acid
CID 130085231
3-bromo-2-hydroxy-4-methoxy-5-methylbenzoic acid
CID 84806657

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid?
The IUPAC name of 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid (CID 175366373) is 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid?
The canonical SMILES for 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid is CC(=O)Nc1c(CCl)cc(C(=O)O)c(O)c1Br.
What is the InChIKey of 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid?
The InChIKey is BAWYQDSYWSLOFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrClNO4/c1-4(14)13-8-5(3-12)2-6(10(16)17)9(15)7(8)11/h2,15H,3H2,1H3,(H,13,14)(H,16,17).
What are the key properties of 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid?
4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid has a molecular weight of 322.54 g/mol, XLogP of 2.55, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-bromo-5-(chloromethyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 175366373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).