2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid

C13H13N5O2 — CID 169326508

IUPAC2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
SMILESCc1nc(-c2cccc(N=[N+]=[N-])c2)n(CC(=O)O)c1C
InChIInChI=1S/C13H13N5O2/c1-8-9(2)18(7-12(19)20)13(15-8)10-4-3-5-11(6-10)16-17-14/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyFCOJDGKXUQGDOF-UHFFFAOYSA-N
MW271.28 g/mol
LogP3.19
Rot. Bonds4

About 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid

2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid (PubChem CID 169326508) has the molecular formula C13H13N5O2 and a molecular weight of 271.28 g/mol. Its IUPAC name is 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
PubChem CID169326508
Molecular FormulaC13H13N5O2
Molecular Weight271.28 g/mol
Exact Mass271.11
IUPAC Name2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid
SMILESCc1nc(-c2cccc(N=[N+]=[N-])c2)n(CC(=O)O)c1C
InChIInChI=1S/C13H13N5O2/c1-8-9(2)18(7-12(19)20)13(15-8)10-4-3-5-11(6-10)16-17-14/h3-6H,7H2,1-2H3,(H,19,20)
InChIKeyFCOJDGKXUQGDOF-UHFFFAOYSA-N
XLogP3.19
TPSA103.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
The IUPAC name of 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid (CID 169326508) is 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid is Cc1nc(-c2cccc(N=[N+]=[N-])c2)n(CC(=O)O)c1C.
What is the InChIKey of 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
The InChIKey is FCOJDGKXUQGDOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O2/c1-8-9(2)18(7-12(19)20)13(15-8)10-4-3-5-11(6-10)16-17-14/h3-6H,7H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid?
2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid has a molecular weight of 271.28 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-azidophenyl)-4,5-dimethylimidazol-1-yl]acetic acid is sourced from PubChem (CID 169326508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).