2-formylbenzoate

C8H5O3- — CID 5082939

IUPAC2-formylbenzoate
SMILESO=Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1
InChIKeyDYNFCHNNOHNJFG-UHFFFAOYSA-M
MW149.12 g/mol
LogP-0.14
Rot. Bonds2

About 2-formylbenzoate

2-formylbenzoate (PubChem CID 5082939) has the molecular formula C8H5O3- and a molecular weight of 149.12 g/mol. Its IUPAC name is 2-formylbenzoate.

Molecular Properties

Compound Name2-formylbenzoate
PubChem CID5082939
Molecular FormulaC8H5O3-
Molecular Weight149.12 g/mol
Exact Mass149.02
IUPAC Name2-formylbenzoate
SMILESO=Cc1ccccc1C(=O)[O-]
InChIInChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1
InChIKeyDYNFCHNNOHNJFG-UHFFFAOYSA-M
XLogP-0.14
TPSA57.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.12
LogP ≤ 5-0.14
H-Bond Donors ≤ 50
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-formylbenzoate?
The IUPAC name of 2-formylbenzoate (CID 5082939) is 2-formylbenzoate.
What is the SMILES notation for 2-formylbenzoate?
The canonical SMILES for 2-formylbenzoate is O=Cc1ccccc1C(=O)[O-].
What is the InChIKey of 2-formylbenzoate?
The InChIKey is DYNFCHNNOHNJFG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6O3/c9-5-6-3-1-2-4-7(6)8(10)11/h1-5H,(H,10,11)/p-1.
What are the key properties of 2-formylbenzoate?
2-formylbenzoate has a molecular weight of 149.12 g/mol, XLogP of -0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formylbenzoate is sourced from PubChem (CID 5082939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).