2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid

C9H7ClO4 — CID 130852113

IUPAC2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid
SMILESCc1c(O)c(C=O)cc(C(=O)O)c1Cl
InChIInChI=1S/C9H7ClO4/c1-4-7(10)6(9(13)14)2-5(3-11)8(4)12/h2-3,12H,1H3,(H,13,14)
InChIKeyWZJZCZWVPHWKDH-UHFFFAOYSA-N
MW214.60 g/mol
LogP1.86
Rot. Bonds2

About 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid

2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid (PubChem CID 130852113) has the molecular formula C9H7ClO4 and a molecular weight of 214.60 g/mol. Its IUPAC name is 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid
PubChem CID130852113
Molecular FormulaC9H7ClO4
Molecular Weight214.60 g/mol
Exact Mass214.00
IUPAC Name2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid
SMILESCc1c(O)c(C=O)cc(C(=O)O)c1Cl
InChIInChI=1S/C9H7ClO4/c1-4-7(10)6(9(13)14)2-5(3-11)8(4)12/h2-3,12H,1H3,(H,13,14)
InChIKeyWZJZCZWVPHWKDH-UHFFFAOYSA-N
XLogP1.86
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.60
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid?
The IUPAC name of 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid (CID 130852113) is 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid.
What is the SMILES notation for 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid?
The canonical SMILES for 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid is Cc1c(O)c(C=O)cc(C(=O)O)c1Cl.
What is the InChIKey of 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid?
The InChIKey is WZJZCZWVPHWKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClO4/c1-4-7(10)6(9(13)14)2-5(3-11)8(4)12/h2-3,12H,1H3,(H,13,14).
What are the key properties of 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid?
2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid has a molecular weight of 214.60 g/mol, XLogP of 1.86, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-formyl-4-hydroxy-3-methylbenzoic acid is sourced from PubChem (CID 130852113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).