methyl 5-chloro-3-formyl-2-hydroxybenzoate

C9H7ClO4 — CID 13146779

IUPACmethyl 5-chloro-3-formyl-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C9H7ClO4/c1-14-9(13)7-3-6(10)2-5(4-11)8(7)12/h2-4,12H,1H3
InChIKeyBKMPCMXOQXGTJN-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.64
Rot. Bonds2

About methyl 5-chloro-3-formyl-2-hydroxybenzoate

methyl 5-chloro-3-formyl-2-hydroxybenzoate (PubChem CID 13146779) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is methyl 5-chloro-3-formyl-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-3-formyl-2-hydroxybenzoate
PubChem CID13146779
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Namemethyl 5-chloro-3-formyl-2-hydroxybenzoate
SMILESCOC(=O)c1cc(Cl)cc(C=O)c1O
InChIInChI=1S/C9H7ClO4/c1-14-9(13)7-3-6(10)2-5(4-11)8(7)12/h2-4,12H,1H3
InChIKeyBKMPCMXOQXGTJN-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 5-chloro-3-formyl-2-hydroxybenzoate?
The IUPAC name of methyl 5-chloro-3-formyl-2-hydroxybenzoate (CID 13146779) is methyl 5-chloro-3-formyl-2-hydroxybenzoate.
What is the SMILES notation for methyl 5-chloro-3-formyl-2-hydroxybenzoate?
The canonical SMILES for methyl 5-chloro-3-formyl-2-hydroxybenzoate is COC(=O)c1cc(Cl)cc(C=O)c1O.
What is the InChIKey of methyl 5-chloro-3-formyl-2-hydroxybenzoate?
The InChIKey is BKMPCMXOQXGTJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-14-9(13)7-3-6(10)2-5(4-11)8(7)12/h2-4,12H,1H3.
What are the key properties of methyl 5-chloro-3-formyl-2-hydroxybenzoate?
methyl 5-chloro-3-formyl-2-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 5-chloro-3-formyl-2-hydroxybenzoate is sourced from PubChem (CID 13146779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).