1-(2-azidoimidazol-1-yl)propan-1-one

C6H7N5O — CID 71388137

IUPAC1-(2-azidoimidazol-1-yl)propan-1-one
SMILESCCC(=O)n1ccnc1N=[N+]=[N-]
InChIInChI=1S/C6H7N5O/c1-2-5(12)11-4-3-8-6(11)9-10-7/h3-4H,2H2,1H3
InChIKeyJCBRVDFPYFGKNS-UHFFFAOYSA-N
MW165.16 g/mol
LogP1.88
Rot. Bonds2

About 1-(2-azidoimidazol-1-yl)propan-1-one

1-(2-azidoimidazol-1-yl)propan-1-one (PubChem CID 71388137) has the molecular formula C6H7N5O and a molecular weight of 165.16 g/mol. Its IUPAC name is 1-(2-azidoimidazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-azidoimidazol-1-yl)propan-1-one
PubChem CID71388137
Molecular FormulaC6H7N5O
Molecular Weight165.16 g/mol
Exact Mass165.07
IUPAC Name1-(2-azidoimidazol-1-yl)propan-1-one
SMILESCCC(=O)n1ccnc1N=[N+]=[N-]
InChIInChI=1S/C6H7N5O/c1-2-5(12)11-4-3-8-6(11)9-10-7/h3-4H,2H2,1H3
InChIKeyJCBRVDFPYFGKNS-UHFFFAOYSA-N
XLogP1.88
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.16
LogP ≤ 51.88
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-azidoimidazol-1-yl)propan-1-one?
The IUPAC name of 1-(2-azidoimidazol-1-yl)propan-1-one (CID 71388137) is 1-(2-azidoimidazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(2-azidoimidazol-1-yl)propan-1-one?
The canonical SMILES for 1-(2-azidoimidazol-1-yl)propan-1-one is CCC(=O)n1ccnc1N=[N+]=[N-].
What is the InChIKey of 1-(2-azidoimidazol-1-yl)propan-1-one?
The InChIKey is JCBRVDFPYFGKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N5O/c1-2-5(12)11-4-3-8-6(11)9-10-7/h3-4H,2H2,1H3.
What are the key properties of 1-(2-azidoimidazol-1-yl)propan-1-one?
1-(2-azidoimidazol-1-yl)propan-1-one has a molecular weight of 165.16 g/mol, XLogP of 1.88, 2 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)propan-1-one is sourced from PubChem (CID 71388137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).