ethyl 2-chloro-4,5-dihydroxybenzoate

C9H9ClO4 — CID 54196354

IUPACethyl 2-chloro-4,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(O)cc1Cl
InChIInChI=1S/C9H9ClO4/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4,11-12H,2H2,1H3
InChIKeyPMBXYDOKXYZDEN-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.93
Rot. Bonds2

About ethyl 2-chloro-4,5-dihydroxybenzoate

ethyl 2-chloro-4,5-dihydroxybenzoate (PubChem CID 54196354) has the molecular formula C9H9ClO4 and a molecular weight of 216.62 g/mol. Its IUPAC name is ethyl 2-chloro-4,5-dihydroxybenzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4,5-dihydroxybenzoate
PubChem CID54196354
Molecular FormulaC9H9ClO4
Molecular Weight216.62 g/mol
Exact Mass216.02
IUPAC Nameethyl 2-chloro-4,5-dihydroxybenzoate
SMILESCCOC(=O)c1cc(O)c(O)cc1Cl
InChIInChI=1S/C9H9ClO4/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4,11-12H,2H2,1H3
InChIKeyPMBXYDOKXYZDEN-UHFFFAOYSA-N
XLogP1.93
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-chloro-4,5-dimethylbenzoate
CID 82550536
diethyl 4,5-dichlorobenzene-1,2-dicarboxylate
CID 10517655
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 3-chloronaphthalene-2-carboxylate
CID 90487598
ethyl 4-amino-5-bromo-2-chlorobenzoate
CID 171016700
ethyl 2,5-dichloro-4-(difluoromethoxy)benzoate
CID 121228202
diethyl 4-amino-5-hydroxybenzene-1,2-dicarboxylate
CID 19800643
ethyl 3,5-dichloro-2-methylbenzoate
CID 82883321
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 4-bromo-5-(bromomethyl)-2-chlorobenzoate
CID 171004080
ethyl 4-ethylperoxycarbonyl-2,5-dihydroxybenzoate
CID 21031386

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4,5-dihydroxybenzoate?
The IUPAC name of ethyl 2-chloro-4,5-dihydroxybenzoate (CID 54196354) is ethyl 2-chloro-4,5-dihydroxybenzoate.
What is the SMILES notation for ethyl 2-chloro-4,5-dihydroxybenzoate?
The canonical SMILES for ethyl 2-chloro-4,5-dihydroxybenzoate is CCOC(=O)c1cc(O)c(O)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4,5-dihydroxybenzoate?
The InChIKey is PMBXYDOKXYZDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO4/c1-2-14-9(13)5-3-7(11)8(12)4-6(5)10/h3-4,11-12H,2H2,1H3.
What are the key properties of ethyl 2-chloro-4,5-dihydroxybenzoate?
ethyl 2-chloro-4,5-dihydroxybenzoate has a molecular weight of 216.62 g/mol, XLogP of 1.93, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4,5-dihydroxybenzoate is sourced from PubChem (CID 54196354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).