4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

C13H14N2O2 — CID 63116048

IUPAC4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,14H2,1-2H3,(H,16,17)
InChIKeySIRAANQIIQHOIF-UHFFFAOYSA-N
MW230.27 g/mol
LogP2.37
Rot. Bonds2

About 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid

4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (PubChem CID 63116048) has the molecular formula C13H14N2O2 and a molecular weight of 230.27 g/mol. Its IUPAC name is 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
PubChem CID63116048
Molecular FormulaC13H14N2O2
Molecular Weight230.27 g/mol
Exact Mass230.11
IUPAC Name4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid
SMILESCc1ccc(C)n1-c1cc(N)ccc1C(=O)O
InChIInChI=1S/C13H14N2O2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,14H2,1-2H3,(H,16,17)
InChIKeySIRAANQIIQHOIF-UHFFFAOYSA-N
XLogP2.37
TPSA68.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The IUPAC name of 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid (CID 63116048) is 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is Cc1ccc(C)n1-c1cc(N)ccc1C(=O)O.
What is the InChIKey of 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
The InChIKey is SIRAANQIIQHOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O2/c1-8-3-4-9(2)15(8)12-7-10(14)5-6-11(12)13(16)17/h3-7H,14H2,1-2H3,(H,16,17).
What are the key properties of 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid?
4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid has a molecular weight of 230.27 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-(2,5-dimethylpyrrol-1-yl)benzoic acid is sourced from PubChem (CID 63116048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).