tert-butyl 2-diazo-2-(4-methylphenyl)acetate

C13H16N2O2 — CID 101457891

IUPACtert-butyl 2-diazo-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(=[N+]=[N-])C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H16N2O2/c1-9-5-7-10(8-6-9)11(15-14)12(16)17-13(2,3)4/h5-8H,1-4H3
InChIKeySOVNZGRVODLFPD-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl 2-diazo-2-(4-methylphenyl)acetate

tert-butyl 2-diazo-2-(4-methylphenyl)acetate (PubChem CID 101457891) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl 2-diazo-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-diazo-2-(4-methylphenyl)acetate
PubChem CID101457891
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl 2-diazo-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(=[N+]=[N-])C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C13H16N2O2/c1-9-5-7-10(8-6-9)11(15-14)12(16)17-13(2,3)4/h5-8H,1-4H3
InChIKeySOVNZGRVODLFPD-UHFFFAOYSA-N
XLogP2.36
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.36
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

tert-Butyl (4-methylphenyl)acetate
CID 12362014
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
Methyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate
CID 72824273
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
4-(Trifluoromethyl)phenyldiazoacetic acid methyl ester
CID 73115612
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
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
Methyl 2-diazo-2-(3-fluorophenyl)acetate
CID 137292069
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-2-(4-methylphenyl)acetate?
The IUPAC name of tert-butyl 2-diazo-2-(4-methylphenyl)acetate (CID 101457891) is tert-butyl 2-diazo-2-(4-methylphenyl)acetate.
What is the SMILES notation for tert-butyl 2-diazo-2-(4-methylphenyl)acetate?
The canonical SMILES for tert-butyl 2-diazo-2-(4-methylphenyl)acetate is Cc1ccc(C(=[N+]=[N-])C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-diazo-2-(4-methylphenyl)acetate?
The InChIKey is SOVNZGRVODLFPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-9-5-7-10(8-6-9)11(15-14)12(16)17-13(2,3)4/h5-8H,1-4H3.
What are the key properties of tert-butyl 2-diazo-2-(4-methylphenyl)acetate?
tert-butyl 2-diazo-2-(4-methylphenyl)acetate has a molecular weight of 232.28 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-2-(4-methylphenyl)acetate is sourced from PubChem (CID 101457891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).