1-[4-(2-azidopropan-2-yl)phenyl]ethanone

C11H13N3O — CID 167275403

IUPAC1-[4-(2-azidopropan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)(C)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O/c1-8(15)9-4-6-10(7-5-9)11(2,3)13-14-12/h4-7H,1-3H3
InChIKeyLIMVHDKMIALIBR-UHFFFAOYSA-N
MW203.24 g/mol
LogP3.43
Rot. Bonds3

About 1-[4-(2-azidopropan-2-yl)phenyl]ethanone

1-[4-(2-azidopropan-2-yl)phenyl]ethanone (PubChem CID 167275403) has the molecular formula C11H13N3O and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-[4-(2-azidopropan-2-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-azidopropan-2-yl)phenyl]ethanone
PubChem CID167275403
Molecular FormulaC11H13N3O
Molecular Weight203.24 g/mol
Exact Mass203.11
IUPAC Name1-[4-(2-azidopropan-2-yl)phenyl]ethanone
SMILESCC(=O)c1ccc(C(C)(C)N=[N+]=[N-])cc1
InChIInChI=1S/C11H13N3O/c1-8(15)9-4-6-10(7-5-9)11(2,3)13-14-12/h4-7H,1-3H3
InChIKeyLIMVHDKMIALIBR-UHFFFAOYSA-N
XLogP3.43
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(1,1-dihydroxyethyl)phenyl]ethanone
CID 143592266
1-(azidomethyl)-4-(2-azidopropan-2-yl)benzene
CID 132524710
1-(4-acetylphenyl)ethanone;methane
CID 159515104
[1-[[1-acetyloxy-1-(4-acetylphenyl)ethyl]diazenyl]-1-(4-acetylphenyl)ethyl] acetate
CID 123994447
1-[4-(2,4,4-trimethylpentan-2-yl)phenyl]ethanone
CID 117336917
4-acetyl(11C)benzoic acid
CID 11205952
1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
CID 89499579
1-[4-[4-(2-sulfanylpropan-2-yl)phenoxy]phenyl]ethanone
CID 143560267
1-(6-tert-butylnaphthalen-2-yl)ethanone
CID 59199741
1-[4-(1,1,2,2-tetrafluoroethyl)phenyl]ethanone
CID 84724573
1-tert-butyl-4-(1-diazoethyl)benzene
CID 102470296
1-(2-tert-butylphenyl)ethanone;1-(4-tert-butylphenyl)ethanone
CID 160581245

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-azidopropan-2-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-azidopropan-2-yl)phenyl]ethanone (CID 167275403) is 1-[4-(2-azidopropan-2-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-azidopropan-2-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-azidopropan-2-yl)phenyl]ethanone is CC(=O)c1ccc(C(C)(C)N=[N+]=[N-])cc1.
What is the InChIKey of 1-[4-(2-azidopropan-2-yl)phenyl]ethanone?
The InChIKey is LIMVHDKMIALIBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O/c1-8(15)9-4-6-10(7-5-9)11(2,3)13-14-12/h4-7H,1-3H3.
What are the key properties of 1-[4-(2-azidopropan-2-yl)phenyl]ethanone?
1-[4-(2-azidopropan-2-yl)phenyl]ethanone has a molecular weight of 203.24 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-azidopropan-2-yl)phenyl]ethanone is sourced from PubChem (CID 167275403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).