3-amino-4-formyloxybenzoic acid

C8H7NO4 — CID 58574302

IUPAC3-amino-4-formyloxybenzoic acid
SMILESNc1cc(C(=O)O)ccc1OC=O
InChIInChI=1S/C8H7NO4/c9-6-3-5(8(11)12)1-2-7(6)13-4-10/h1-4H,9H2,(H,11,12)
InChIKeyGFRFADXFDXSHEJ-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.50
Rot. Bonds3

About 3-amino-4-formyloxybenzoic acid

3-amino-4-formyloxybenzoic acid (PubChem CID 58574302) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 3-amino-4-formyloxybenzoic acid.

Molecular Properties

Compound Name3-amino-4-formyloxybenzoic acid
PubChem CID58574302
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name3-amino-4-formyloxybenzoic acid
SMILESNc1cc(C(=O)O)ccc1OC=O
InChIInChI=1S/C8H7NO4/c9-6-3-5(8(11)12)1-2-7(6)13-4-10/h1-4H,9H2,(H,11,12)
InChIKeyGFRFADXFDXSHEJ-UHFFFAOYSA-N
XLogP0.50
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-formyloxy-3-methylbenzoic acid
CID 88552813
3-amino-4-(4-carboxyphenoxy)benzoic acid
CID 54426236
3-formyloxy-4-phenylbenzoic acid
CID 88506410
3-amino-4-methoxybenzoic acid;3,4-dimethoxyaniline
CID 158690022
3-amino-4-(2-methylbutan-2-yloxy)benzoic acid
CID 60987854
3-amino-4-(2-methylprop-2-enoxy)benzoic acid
CID 82057319
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
3-amino-4-hydroxybenzoic acid
CID 161134080
3-amino-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]benzoic acid
CID 104564096
3-amino-4-[[1-(aminomethyl)cyclobutyl]methoxy]benzoic acid
CID 117095851
3-amino-4-(4-methylpentoxy)benzoic acid
CID 54888195
3-amino-4-(3-cyanopropoxy)benzoic acid
CID 43379771

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-formyloxybenzoic acid?
The IUPAC name of 3-amino-4-formyloxybenzoic acid (CID 58574302) is 3-amino-4-formyloxybenzoic acid.
What is the SMILES notation for 3-amino-4-formyloxybenzoic acid?
The canonical SMILES for 3-amino-4-formyloxybenzoic acid is Nc1cc(C(=O)O)ccc1OC=O.
What is the InChIKey of 3-amino-4-formyloxybenzoic acid?
The InChIKey is GFRFADXFDXSHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c9-6-3-5(8(11)12)1-2-7(6)13-4-10/h1-4H,9H2,(H,11,12).
What are the key properties of 3-amino-4-formyloxybenzoic acid?
3-amino-4-formyloxybenzoic acid has a molecular weight of 181.15 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-formyloxybenzoic acid is sourced from PubChem (CID 58574302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).