2-aminoterephthalic acid

C8H7NO4 — CID 2724822

IUPAC2-aminoterephthalic acid
SMILESNc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyGPNNOCMCNFXRAO-UHFFFAOYSA-N
MW181.15 g/mol
LogP0.67
Rot. Bonds2

About 2-aminoterephthalic acid

2-aminoterephthalic acid (PubChem CID 2724822) has the molecular formula C8H7NO4 and a molecular weight of 181.15 g/mol. Its IUPAC name is 2-aminoterephthalic acid.

Molecular Properties

Compound Name2-aminoterephthalic acid
PubChem CID2724822
Molecular FormulaC8H7NO4
Molecular Weight181.15 g/mol
Exact Mass181.04
IUPAC Name2-aminoterephthalic acid
SMILESNc1cc(C(=O)O)ccc1C(=O)O
InChIInChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKeyGPNNOCMCNFXRAO-UHFFFAOYSA-N
XLogP0.67
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.15
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-aminoterephthalic acid?
The IUPAC name of 2-aminoterephthalic acid (CID 2724822) is 2-aminoterephthalic acid.
What is the SMILES notation for 2-aminoterephthalic acid?
The canonical SMILES for 2-aminoterephthalic acid is Nc1cc(C(=O)O)ccc1C(=O)O.
What is the InChIKey of 2-aminoterephthalic acid?
The InChIKey is GPNNOCMCNFXRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO4/c9-6-3-4(7(10)11)1-2-5(6)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13).
What are the key properties of 2-aminoterephthalic acid?
2-aminoterephthalic acid has a molecular weight of 181.15 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoterephthalic acid is sourced from PubChem (CID 2724822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).