propan-2-yl 2-diazo-3-phenylpropanoate

C12H14N2O2 — CID 72969716

IUPACpropan-2-yl 2-diazo-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C12H14N2O2/c1-9(2)16-12(15)11(14-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyVOUFKKAIKALCKD-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.85
Rot. Bonds4

About propan-2-yl 2-diazo-3-phenylpropanoate

propan-2-yl 2-diazo-3-phenylpropanoate (PubChem CID 72969716) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is propan-2-yl 2-diazo-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-diazo-3-phenylpropanoate
PubChem CID72969716
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namepropan-2-yl 2-diazo-3-phenylpropanoate
SMILESCC(C)OC(=O)C(Cc1ccccc1)=[N+]=[N-]
InChIInChI=1S/C12H14N2O2/c1-9(2)16-12(15)11(14-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3
InChIKeyVOUFKKAIKALCKD-UHFFFAOYSA-N
XLogP1.85
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(Z)-ethyl 4-(hydroxyimino)-3-phenylpentanoate
CID 5914219
(1Z)-2-Diazonio-3-methoxy-3-oxo-1-phenylprop-1-en-1-olate
CID 3755895
5-Isoxazolecarboxylic acid, 4,5-dihydro-3-phenyl-, methyl ester
CID 10774602
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
(2Z)-2-hydrazinylidene-3-phenylpropanoic acid
CID 127047861
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Ethyl 2-diazo-3-(2-fluorophenyl)-3-oxopropanoate
CID 76818128
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
Tert-butyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125496707
Tert-butyl 2-diazo-2-(4-fluorophenyl)acetate
CID 135797330
Ethyl 2-diazo-3-(4-fluorophenyl)-3-oxopropanoate
CID 137015078

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-diazo-3-phenylpropanoate?
The IUPAC name of propan-2-yl 2-diazo-3-phenylpropanoate (CID 72969716) is propan-2-yl 2-diazo-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 2-diazo-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 2-diazo-3-phenylpropanoate is CC(C)OC(=O)C(Cc1ccccc1)=[N+]=[N-].
What is the InChIKey of propan-2-yl 2-diazo-3-phenylpropanoate?
The InChIKey is VOUFKKAIKALCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-9(2)16-12(15)11(14-13)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3.
What are the key properties of propan-2-yl 2-diazo-3-phenylpropanoate?
propan-2-yl 2-diazo-3-phenylpropanoate has a molecular weight of 218.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-diazo-3-phenylpropanoate is sourced from PubChem (CID 72969716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).