1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid

C11H11N3O2 — CID 97032468

IUPAC1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
SMILESNc1ccc(Cn2cnc(C(=O)O)c2)cc1
InChIInChI=1S/C11H11N3O2/c12-9-3-1-8(2-4-9)5-14-6-10(11(15)16)13-7-14/h1-4,6-7H,5,12H2,(H,15,16)
InChIKeyKFFIWAWAYNNHEN-UHFFFAOYSA-N
MW217.23 g/mol
LogP1.21
Rot. Bonds3

About 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid

1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid (PubChem CID 97032468) has the molecular formula C11H11N3O2 and a molecular weight of 217.23 g/mol. Its IUPAC name is 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
PubChem CID97032468
Molecular FormulaC11H11N3O2
Molecular Weight217.23 g/mol
Exact Mass217.09
IUPAC Name1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid
SMILESNc1ccc(Cn2cnc(C(=O)O)c2)cc1
InChIInChI=1S/C11H11N3O2/c12-9-3-1-8(2-4-9)5-14-6-10(11(15)16)13-7-14/h1-4,6-7H,5,12H2,(H,15,16)
InChIKeyKFFIWAWAYNNHEN-UHFFFAOYSA-N
XLogP1.21
TPSA81.14 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.23
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid (CID 97032468) is 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid is Nc1ccc(Cn2cnc(C(=O)O)c2)cc1.
What is the InChIKey of 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid?
The InChIKey is KFFIWAWAYNNHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2/c12-9-3-1-8(2-4-9)5-14-6-10(11(15)16)13-7-14/h1-4,6-7H,5,12H2,(H,15,16).
What are the key properties of 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid?
1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid has a molecular weight of 217.23 g/mol, XLogP of 1.21, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-aminophenyl)methyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 97032468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).