1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one

C8H11N5O — CID 71388135

IUPAC1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ccnc1N=[N+]=[N-]
InChIInChI=1S/C8H11N5O/c1-8(2,3)6(14)13-5-4-10-7(13)11-12-9/h4-5H,1-3H3
InChIKeyJVDDNXVBKDXMMN-UHFFFAOYSA-N
MW193.21 g/mol
LogP2.51
Rot. Bonds1

About 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one

1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one (PubChem CID 71388135) has the molecular formula C8H11N5O and a molecular weight of 193.21 g/mol. Its IUPAC name is 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one
PubChem CID71388135
Molecular FormulaC8H11N5O
Molecular Weight193.21 g/mol
Exact Mass193.10
IUPAC Name1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)n1ccnc1N=[N+]=[N-]
InChIInChI=1S/C8H11N5O/c1-8(2,3)6(14)13-5-4-10-7(13)11-12-9/h4-5H,1-3H3
InChIKeyJVDDNXVBKDXMMN-UHFFFAOYSA-N
XLogP2.51
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.21
LogP ≤ 52.51
H-Bond Donors ≤ 50
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'}

Analyze 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one?
The IUPAC name of 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one (CID 71388135) is 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)n1ccnc1N=[N+]=[N-].
What is the InChIKey of 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one?
The InChIKey is JVDDNXVBKDXMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N5O/c1-8(2,3)6(14)13-5-4-10-7(13)11-12-9/h4-5H,1-3H3.
What are the key properties of 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one?
1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one has a molecular weight of 193.21 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoimidazol-1-yl)-2,2-dimethylpropan-1-one is sourced from PubChem (CID 71388135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).