(3-oxo-3-phenylpropyl) 2-diazoacetate

C11H10N2O3 — CID 158194647

IUPAC(3-oxo-3-phenylpropyl) 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCCC(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3/c12-13-8-11(15)16-7-6-10(14)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDSJJWRRTGIQAHV-UHFFFAOYSA-N
MW218.21 g/mol
LogP1.10
Rot. Bonds5

About (3-oxo-3-phenylpropyl) 2-diazoacetate

(3-oxo-3-phenylpropyl) 2-diazoacetate (PubChem CID 158194647) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl) 2-diazoacetate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl) 2-diazoacetate
PubChem CID158194647
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name(3-oxo-3-phenylpropyl) 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OCCC(=O)c1ccccc1
InChIInChI=1S/C11H10N2O3/c12-13-8-11(15)16-7-6-10(14)9-4-2-1-3-5-9/h1-5,8H,6-7H2
InChIKeyDSJJWRRTGIQAHV-UHFFFAOYSA-N
XLogP1.10
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 51.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(3-oxo-3-phenylpropyl) hydrogen sulfite
CID 174749315
3-methoxy-1-phenylpropan-1-one
CID 10942788
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
CID 70462987
(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
2-(3-oxo-3-phenylpropoxy)ethyl formate
CID 134922403
[(Z)-3-phenylhex-3-enyl] prop-2-enoate
CID 142724131
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
1,15-diphenylpentadecane-1,15-dione
CID 159981687
5-oxo-5-phenylpentanamide
CID 3787245
3-(3-methylbutan-2-yloxy)-1-phenylpropan-1-one
CID 116692176
1-phenylbutan-1-one
CID 10315
(4-oxo-4-phenylbutanoyl)azanide;bis(yttrium);dihydrate
CID 176803320

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropyl) 2-diazoacetate?
The IUPAC name of (3-oxo-3-phenylpropyl) 2-diazoacetate (CID 158194647) is (3-oxo-3-phenylpropyl) 2-diazoacetate.
What is the SMILES notation for (3-oxo-3-phenylpropyl) 2-diazoacetate?
The canonical SMILES for (3-oxo-3-phenylpropyl) 2-diazoacetate is [N-]=[N+]=CC(=O)OCCC(=O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropyl) 2-diazoacetate?
The InChIKey is DSJJWRRTGIQAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c12-13-8-11(15)16-7-6-10(14)9-4-2-1-3-5-9/h1-5,8H,6-7H2.
What are the key properties of (3-oxo-3-phenylpropyl) 2-diazoacetate?
(3-oxo-3-phenylpropyl) 2-diazoacetate has a molecular weight of 218.21 g/mol, XLogP of 1.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl) 2-diazoacetate is sourced from PubChem (CID 158194647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).