1-(5-azidofuran-2-yl)-2-methylpropan-1-one

C8H9N3O2 — CID 12659819

IUPAC1-(5-azidofuran-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(N=[N+]=[N-])o1
InChIInChI=1S/C8H9N3O2/c1-5(2)8(12)6-3-4-7(13-6)10-11-9/h3-5H,1-2H3
InChIKeySZDXPYKDRWXNKQ-UHFFFAOYSA-N
MW179.18 g/mol
LogP3.06
Rot. Bonds3

About 1-(5-azidofuran-2-yl)-2-methylpropan-1-one

1-(5-azidofuran-2-yl)-2-methylpropan-1-one (PubChem CID 12659819) has the molecular formula C8H9N3O2 and a molecular weight of 179.18 g/mol. Its IUPAC name is 1-(5-azidofuran-2-yl)-2-methylpropan-1-one.

Molecular Properties

Compound Name1-(5-azidofuran-2-yl)-2-methylpropan-1-one
PubChem CID12659819
Molecular FormulaC8H9N3O2
Molecular Weight179.18 g/mol
Exact Mass179.07
IUPAC Name1-(5-azidofuran-2-yl)-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(N=[N+]=[N-])o1
InChIInChI=1S/C8H9N3O2/c1-5(2)8(12)6-3-4-7(13-6)10-11-9/h3-5H,1-2H3
InChIKeySZDXPYKDRWXNKQ-UHFFFAOYSA-N
XLogP3.06
TPSA78.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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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Related Compounds

1-(5-Nitro-2-furyl)-1-pentanone
CID 228591
2-Methyl-1-(5-nitrofuran-2-yl)propan-1-one
CID 228586
1-(5-Nitrofuran-2-yl)propan-1-one
CID 228582
2-Acetyl-5-azidofuran
CID 13213332
1-(5-Nitrofuran-2-yl)butan-1-one
CID 228585
1-Propanone, 2-bromo-2-methyl-1-(5-nitro-2-furanyl)-
CID 301790
2,2-Dimethyl-1-(5-nitrofuran-2-yl)propan-1-one
CID 12365186
1-(5-Azidofuran-2-yl)-2,2-dimethylpropan-1-one
CID 12659818
1-(5-Aminofuran-2-yl)ethanone
CID 12284001
1-(5-Nitrofuran-2-yl)hexane-1,3-dione
CID 23341227
1-(5-Nitrofuran-2-yl)pentane-1,3-dione
CID 23341239
2-Isocyano-5-propan-2-ylfuran
CID 59276684

Frequently Asked Questions

What is the IUPAC name of 1-(5-azidofuran-2-yl)-2-methylpropan-1-one?
The IUPAC name of 1-(5-azidofuran-2-yl)-2-methylpropan-1-one (CID 12659819) is 1-(5-azidofuran-2-yl)-2-methylpropan-1-one.
What is the SMILES notation for 1-(5-azidofuran-2-yl)-2-methylpropan-1-one?
The canonical SMILES for 1-(5-azidofuran-2-yl)-2-methylpropan-1-one is CC(C)C(=O)c1ccc(N=[N+]=[N-])o1.
What is the InChIKey of 1-(5-azidofuran-2-yl)-2-methylpropan-1-one?
The InChIKey is SZDXPYKDRWXNKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O2/c1-5(2)8(12)6-3-4-7(13-6)10-11-9/h3-5H,1-2H3.
What are the key properties of 1-(5-azidofuran-2-yl)-2-methylpropan-1-one?
1-(5-azidofuran-2-yl)-2-methylpropan-1-one has a molecular weight of 179.18 g/mol, XLogP of 3.06, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-azidofuran-2-yl)-2-methylpropan-1-one is sourced from PubChem (CID 12659819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).