3-Amino-4-methoxybenzoic acid

C8H9NO3 — CID 17823

IUPAC3-amino-4-methoxybenzoic acid
SMILESCOC1=C(C=C(C=C1)C(=O)O)N
InChIInChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
InChIKeyFDGAEAYZQQCBRN-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.80
Rot. Bonds2

About 3-Amino-4-methoxybenzoic acid

3-Amino-4-methoxybenzoic acid (PubChem CID 17823) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-amino-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-Amino-4-methoxybenzoic acid
PubChem CID17823
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-amino-4-methoxybenzoic acid
SMILESCOC1=C(C=C(C=C1)C(=O)O)N
InChIInChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11)
InChIKeyFDGAEAYZQQCBRN-UHFFFAOYSA-N
XLogP0.80
TPSA72.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity172

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-Amino-4-methoxybenzoic acid?
The IUPAC name of 3-Amino-4-methoxybenzoic acid (CID 17823) is 3-amino-4-methoxybenzoic acid.
What is the SMILES notation for 3-Amino-4-methoxybenzoic acid?
The canonical SMILES for 3-Amino-4-methoxybenzoic acid is COC1=C(C=C(C=C1)C(=O)O)N.
What is the InChIKey of 3-Amino-4-methoxybenzoic acid?
The InChIKey is FDGAEAYZQQCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4H,9H2,1H3,(H,10,11).
What are the key properties of 3-Amino-4-methoxybenzoic acid?
3-Amino-4-methoxybenzoic acid has a molecular weight of 167.16 g/mol, XLogP of 0.80, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-Amino-4-methoxybenzoic acid is sourced from PubChem (CID 17823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).