2-amino-5-(2-ethylimidazol-1-yl)benzoic acid

C12H13N3O2 — CID 54979963

IUPAC2-amino-5-(2-ethylimidazol-1-yl)benzoic acid
SMILESCCc1nccn1-c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C12H13N3O2/c1-2-11-14-5-6-15(11)8-3-4-10(13)9(7-8)12(16)17/h3-7H,2,13H2,1H3,(H,16,17)
InChIKeyDECAYEGHNHNAMQ-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.72
Rot. Bonds3

About 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid

2-amino-5-(2-ethylimidazol-1-yl)benzoic acid (PubChem CID 54979963) has the molecular formula C12H13N3O2 and a molecular weight of 231.25 g/mol. Its IUPAC name is 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name2-amino-5-(2-ethylimidazol-1-yl)benzoic acid
PubChem CID54979963
Molecular FormulaC12H13N3O2
Molecular Weight231.25 g/mol
Exact Mass231.10
IUPAC Name2-amino-5-(2-ethylimidazol-1-yl)benzoic acid
SMILESCCc1nccn1-c1ccc(N)c(C(=O)O)c1
InChIInChI=1S/C12H13N3O2/c1-2-11-14-5-6-15(11)8-3-4-10(13)9(7-8)12(16)17/h3-7H,2,13H2,1H3,(H,16,17)
InChIKeyDECAYEGHNHNAMQ-UHFFFAOYSA-N
XLogP1.72
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.72
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 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid?
The IUPAC name of 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid (CID 54979963) is 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid?
The canonical SMILES for 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid is CCc1nccn1-c1ccc(N)c(C(=O)O)c1.
What is the InChIKey of 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid?
The InChIKey is DECAYEGHNHNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-11-14-5-6-15(11)8-3-4-10(13)9(7-8)12(16)17/h3-7H,2,13H2,1H3,(H,16,17).
What are the key properties of 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid?
2-amino-5-(2-ethylimidazol-1-yl)benzoic acid has a molecular weight of 231.25 g/mol, XLogP of 1.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-(2-ethylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 54979963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).