2-amino-3-formylbenzoic acid

C8H7NO3 — CID 19821419

IUPAC2-amino-3-formylbenzoic acid
SMILESNc1c(C=O)cccc1C(=O)O
InChIInChI=1S/C8H7NO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,9H2,(H,11,12)
InChIKeyVENQUFMWOGHOCF-UHFFFAOYSA-N
MW165.15 g/mol
LogP0.78
Rot. Bonds2

About 2-amino-3-formylbenzoic acid

2-amino-3-formylbenzoic acid (PubChem CID 19821419) has the molecular formula C8H7NO3 and a molecular weight of 165.15 g/mol. Its IUPAC name is 2-amino-3-formylbenzoic acid.

Molecular Properties

Compound Name2-amino-3-formylbenzoic acid
PubChem CID19821419
Molecular FormulaC8H7NO3
Molecular Weight165.15 g/mol
Exact Mass165.04
IUPAC Name2-amino-3-formylbenzoic acid
SMILESNc1c(C=O)cccc1C(=O)O
InChIInChI=1S/C8H7NO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,9H2,(H,11,12)
InChIKeyVENQUFMWOGHOCF-UHFFFAOYSA-N
XLogP0.78
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.15
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-formylbenzoic acid?
The IUPAC name of 2-amino-3-formylbenzoic acid (CID 19821419) is 2-amino-3-formylbenzoic acid.
What is the SMILES notation for 2-amino-3-formylbenzoic acid?
The canonical SMILES for 2-amino-3-formylbenzoic acid is Nc1c(C=O)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-formylbenzoic acid?
The InChIKey is VENQUFMWOGHOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3/c9-7-5(4-10)2-1-3-6(7)8(11)12/h1-4H,9H2,(H,11,12).
What are the key properties of 2-amino-3-formylbenzoic acid?
2-amino-3-formylbenzoic acid has a molecular weight of 165.15 g/mol, XLogP of 0.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-formylbenzoic acid is sourced from PubChem (CID 19821419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).