5-chloro-2-formylbenzoic acid

C8H5ClO3 — CID 7176209

IUPAC5-chloro-2-formylbenzoic acid
SMILESO=Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C8H5ClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)
InChIKeyNQAMSLASTWZONN-UHFFFAOYSA-N
MW184.58 g/mol
LogP1.85
Rot. Bonds2

About 5-chloro-2-formylbenzoic acid

5-chloro-2-formylbenzoic acid (PubChem CID 7176209) has the molecular formula C8H5ClO3 and a molecular weight of 184.58 g/mol. Its IUPAC name is 5-chloro-2-formylbenzoic acid.

Molecular Properties

Compound Name5-chloro-2-formylbenzoic acid
PubChem CID7176209
Molecular FormulaC8H5ClO3
Molecular Weight184.58 g/mol
Exact Mass183.99
IUPAC Name5-chloro-2-formylbenzoic acid
SMILESO=Cc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C8H5ClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12)
InChIKeyNQAMSLASTWZONN-UHFFFAOYSA-N
XLogP1.85
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.58
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-formylbenzoic acid?
The IUPAC name of 5-chloro-2-formylbenzoic acid (CID 7176209) is 5-chloro-2-formylbenzoic acid.
What is the SMILES notation for 5-chloro-2-formylbenzoic acid?
The canonical SMILES for 5-chloro-2-formylbenzoic acid is O=Cc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-formylbenzoic acid?
The InChIKey is NQAMSLASTWZONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClO3/c9-6-2-1-5(4-10)7(3-6)8(11)12/h1-4H,(H,11,12).
What are the key properties of 5-chloro-2-formylbenzoic acid?
5-chloro-2-formylbenzoic acid has a molecular weight of 184.58 g/mol, XLogP of 1.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-formylbenzoic acid is sourced from PubChem (CID 7176209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).