methyl 2-chloro-5-formyl-4-hydroxybenzoate

C9H7ClO4 — CID 130063171

IUPACmethyl 2-chloro-5-formyl-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C=O)c(O)cc1Cl
InChIInChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(4-11)8(12)3-7(6)10/h2-4,12H,1H3
InChIKeyZORJDEMIBKTZIX-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.64
Rot. Bonds2

About methyl 2-chloro-5-formyl-4-hydroxybenzoate

methyl 2-chloro-5-formyl-4-hydroxybenzoate (PubChem CID 130063171) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is methyl 2-chloro-5-formyl-4-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-formyl-4-hydroxybenzoate
PubChem CID130063171
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Namemethyl 2-chloro-5-formyl-4-hydroxybenzoate
SMILESCOC(=O)c1cc(C=O)c(O)cc1Cl
InChIInChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(4-11)8(12)3-7(6)10/h2-4,12H,1H3
InChIKeyZORJDEMIBKTZIX-UHFFFAOYSA-N
XLogP1.64
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-formyl-4-hydroxybenzoate?
The IUPAC name of methyl 2-chloro-5-formyl-4-hydroxybenzoate (CID 130063171) is methyl 2-chloro-5-formyl-4-hydroxybenzoate.
What is the SMILES notation for methyl 2-chloro-5-formyl-4-hydroxybenzoate?
The canonical SMILES for methyl 2-chloro-5-formyl-4-hydroxybenzoate is COC(=O)c1cc(C=O)c(O)cc1Cl.
What is the InChIKey of methyl 2-chloro-5-formyl-4-hydroxybenzoate?
The InChIKey is ZORJDEMIBKTZIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-14-9(13)6-2-5(4-11)8(12)3-7(6)10/h2-4,12H,1H3.
What are the key properties of methyl 2-chloro-5-formyl-4-hydroxybenzoate?
methyl 2-chloro-5-formyl-4-hydroxybenzoate has a molecular weight of 214.60 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-formyl-4-hydroxybenzoate is sourced from PubChem (CID 130063171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).