3-amino-4-(2-ethylimidazol-1-yl)benzoic acid

C12H13N3O2 — CID 61405550

IUPAC3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
SMILESCCc1nccn1-c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H13N3O2/c1-2-11-14-5-6-15(11)10-4-3-8(12(16)17)7-9(10)13/h3-7H,2,13H2,1H3,(H,16,17)
InChIKeyMVZNCJPKHCBSIE-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.72
Rot. Bonds3

About 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid

3-amino-4-(2-ethylimidazol-1-yl)benzoic acid (PubChem CID 61405550) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
PubChem CID61405550
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-amino-4-(2-ethylimidazol-1-yl)benzoic acid
SMILESCCc1nccn1-c1ccc(C(=O)O)cc1N
InChIInChI=1S/C12H13N3O2/c1-2-11-14-5-6-15(11)10-4-3-8(12(16)17)7-9(10)13/h3-7H,2,13H2,1H3,(H,16,17)
InChIKeyMVZNCJPKHCBSIE-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 ≤ 500231.26
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 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid?
The IUPAC name of 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid (CID 61405550) is 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid is CCc1nccn1-c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid?
The InChIKey is MVZNCJPKHCBSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-2-11-14-5-6-15(11)10-4-3-8(12(16)17)7-9(10)13/h3-7H,2,13H2,1H3,(H,16,17).
What are the key properties of 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid?
3-amino-4-(2-ethylimidazol-1-yl)benzoic acid has a molecular weight of 231.26 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 3-amino-4-(2-ethylimidazol-1-yl)benzoic acid is sourced from PubChem (CID 61405550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).