6-(2-chloroethyl)-2,3-dihydroxybenzoic acid

C9H9ClO4 — CID 69498820

IUPAC6-(2-chloroethyl)-2,3-dihydroxybenzoic acid
SMILESO=C(O)c1c(CCCl)ccc(O)c1O
InChIInChI=1S/C9H9ClO4/c10-4-3-5-1-2-6(11)8(12)7(5)9(13)14/h1-2,11-12H,3-4H2,(H,13,14)
InChIKeyJGQNPVUMRUOZCC-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.58
Rot. Bonds3

About 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid

6-(2-chloroethyl)-2,3-dihydroxybenzoic acid (PubChem CID 69498820) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid.

Molecular Properties

Compound Name6-(2-chloroethyl)-2,3-dihydroxybenzoic acid
PubChem CID69498820
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Name6-(2-chloroethyl)-2,3-dihydroxybenzoic acid
SMILESO=C(O)c1c(CCCl)ccc(O)c1O
InChIInChI=1S/C9H9ClO4/c10-4-3-5-1-2-6(11)8(12)7(5)9(13)14/h1-2,11-12H,3-4H2,(H,13,14)
InChIKeyJGQNPVUMRUOZCC-UHFFFAOYSA-N
XLogP1.58
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxy-6-(7-iodoheptyl)benzoic acid
CID 69498942
6-(9-hexoxynonyl)-2,3-dihydroxybenzoic acid
CID 69498679
6-(6-butoxyhexyl)-2,3-dihydroxybenzoic acid
CID 69498453
2,6-dihydroxy-3-propylbenzoic acid
CID 67658629
3,4-dihydroxyphthalic acid;nickel
CID 156700318
2,6-dihydroxy-3-pentylbenzoic acid
CID 91382378
2-(2-amino-3,4-dihydroxyphenyl)acetic acid
CID 171338430
2-(2-bromo-3,4-dihydroxyphenyl)acetic acid
CID 54776284
2-[2-(2,4-dihydroxyphenyl)ethyl]-6-hydroxybenzoic acid
CID 24886444
3-(chloromethyl)-4-ethylbenzene-1,2-diol
CID 154435867
3,4-dihydroxyphthalic acid;naphthalene-1,2-diol
CID 70365447
3-[3,4-dihydroxy-2-(hydroxymethyl)phenyl]propanoic acid
CID 153427168

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid?
The IUPAC name of 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid (CID 69498820) is 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid.
What is the SMILES notation for 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid?
The canonical SMILES for 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid is O=C(O)c1c(CCCl)ccc(O)c1O.
What is the InChIKey of 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid?
The InChIKey is JGQNPVUMRUOZCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c10-4-3-5-1-2-6(11)8(12)7(5)9(13)14/h1-2,11-12H,3-4H2,(H,13,14).
What are the key properties of 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid?
6-(2-chloroethyl)-2,3-dihydroxybenzoic acid has a molecular weight of 216.62 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloroethyl)-2,3-dihydroxybenzoic acid is sourced from PubChem (CID 69498820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).