2-acetamido-4,5-dihydroxybenzoic acid

C9H9NO5 — CID 19386799

IUPAC2-acetamido-4,5-dihydroxybenzoic acid
SMILESCC(=O)Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C9H9NO5/c1-4(11)10-6-3-8(13)7(12)2-5(6)9(14)15/h2-3,12-13H,1H3,(H,10,11)(H,14,15)
InChIKeyZCXMPILIXKLYMS-UHFFFAOYSA-N
MW211.17 g/mol
LogP0.75
Rot. Bonds2

About 2-acetamido-4,5-dihydroxybenzoic acid

2-acetamido-4,5-dihydroxybenzoic acid (PubChem CID 19386799) has the molecular formula C9H9NO5 and a molecular weight of 211.17 g/mol. Its IUPAC name is 2-acetamido-4,5-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-acetamido-4,5-dihydroxybenzoic acid
PubChem CID19386799
Molecular FormulaC9H9NO5
Molecular Weight211.17 g/mol
Exact Mass211.05
IUPAC Name2-acetamido-4,5-dihydroxybenzoic acid
SMILESCC(=O)Nc1cc(O)c(O)cc1C(=O)O
InChIInChI=1S/C9H9NO5/c1-4(11)10-6-3-8(13)7(12)2-5(6)9(14)15/h2-3,12-13H,1H3,(H,10,11)(H,14,15)
InChIKeyZCXMPILIXKLYMS-UHFFFAOYSA-N
XLogP0.75
TPSA106.86 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.17
LogP ≤ 50.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

4-acetamido-5-amino-2-hydroxybenzoic acid
CID 56966036
2-acetamido-4-hydroxybenzoic acid
CID 18452830
4,5-dihydroxy-2-[[(E)-3-(3,4,5-trihydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10247081
2-(carbamothioylamino)-5-hydroxy-4-methylbenzoic acid
CID 169359535
3-acetamido-5-chloro-2-hydroxybenzoic acid
CID 165348968
2-acetamido-5-tert-butylbenzoic acid
CID 42560637
4,5-dihydroxy-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]benzoic acid
CID 10335837
2-acetamido-5-phenylbenzoic acid
CID 70700127
2-acetamido-5-sulfamoyl-4-(trifluoromethyl)benzoic acid
CID 154136746
5-hydroxy-4-methyl-2-(1,2,2-tricyanoethenylamino)benzoic acid
CID 168610166
sodium 2,4,5-trihydroxybenzoic acid
CID 54609951
2-acetamido-4-methoxycarbonylbenzoic acid
CID 131862461

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-4,5-dihydroxybenzoic acid?
The IUPAC name of 2-acetamido-4,5-dihydroxybenzoic acid (CID 19386799) is 2-acetamido-4,5-dihydroxybenzoic acid.
What is the SMILES notation for 2-acetamido-4,5-dihydroxybenzoic acid?
The canonical SMILES for 2-acetamido-4,5-dihydroxybenzoic acid is CC(=O)Nc1cc(O)c(O)cc1C(=O)O.
What is the InChIKey of 2-acetamido-4,5-dihydroxybenzoic acid?
The InChIKey is ZCXMPILIXKLYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9NO5/c1-4(11)10-6-3-8(13)7(12)2-5(6)9(14)15/h2-3,12-13H,1H3,(H,10,11)(H,14,15).
What are the key properties of 2-acetamido-4,5-dihydroxybenzoic acid?
2-acetamido-4,5-dihydroxybenzoic acid has a molecular weight of 211.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 19386799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).