3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid

C11H11N3O3 — CID 84696484

IUPAC3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid
SMILESCc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H11N3O3/c1-6-5-13-11(17)14(6)9-3-2-7(10(15)16)4-8(9)12/h2-5H,12H2,1H3,(H,13,17)(H,15,16)
InChIKeyBNJJWPBCQXTRFQ-UHFFFAOYSA-N
MW233.23 g/mol
LogP0.75
Rot. Bonds2

About 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid

3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid (PubChem CID 84696484) has the molecular formula C11H11N3O3 and a molecular weight of 233.23 g/mol. Its IUPAC name is 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid.

Molecular Properties

Compound Name3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid
PubChem CID84696484
Molecular FormulaC11H11N3O3
Molecular Weight233.23 g/mol
Exact Mass233.08
IUPAC Name3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid
SMILESCc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1N
InChIInChI=1S/C11H11N3O3/c1-6-5-13-11(17)14(6)9-3-2-7(10(15)16)4-8(9)12/h2-5H,12H2,1H3,(H,13,17)(H,15,16)
InChIKeyBNJJWPBCQXTRFQ-UHFFFAOYSA-N
XLogP0.75
TPSA101.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.23
LogP ≤ 50.75
H-Bond Donors ≤ 53
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-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid?
The IUPAC name of 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid (CID 84696484) is 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid.
What is the SMILES notation for 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid?
The canonical SMILES for 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid is Cc1c[nH]c(=O)n1-c1ccc(C(=O)O)cc1N.
What is the InChIKey of 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid?
The InChIKey is BNJJWPBCQXTRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3/c1-6-5-13-11(17)14(6)9-3-2-7(10(15)16)4-8(9)12/h2-5H,12H2,1H3,(H,13,17)(H,15,16).
What are the key properties of 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid?
3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid has a molecular weight of 233.23 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-(4-methyl-2-oxo-1H-imidazol-3-yl)benzoic acid is sourced from PubChem (CID 84696484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).