propan-2-yl 2-diazo-2-(4-methylphenyl)acetate

C12H14N2O2 — CID 155670980

IUPACpropan-2-yl 2-diazo-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(=[N+]=[N-])C(=O)OC(C)C)cc1
InChIInChI=1S/C12H14N2O2/c1-8(2)16-12(15)11(14-13)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKeyWPENSQVBLHHQEN-UHFFFAOYSA-N
MW218.26 g/mol
LogP1.97
Rot. Bonds3

About propan-2-yl 2-diazo-2-(4-methylphenyl)acetate

propan-2-yl 2-diazo-2-(4-methylphenyl)acetate (PubChem CID 155670980) has the molecular formula C12H14N2O2 and a molecular weight of 218.26 g/mol. Its IUPAC name is propan-2-yl 2-diazo-2-(4-methylphenyl)acetate.

Molecular Properties

Compound Namepropan-2-yl 2-diazo-2-(4-methylphenyl)acetate
PubChem CID155670980
Molecular FormulaC12H14N2O2
Molecular Weight218.26 g/mol
Exact Mass218.11
IUPAC Namepropan-2-yl 2-diazo-2-(4-methylphenyl)acetate
SMILESCc1ccc(C(=[N+]=[N-])C(=O)OC(C)C)cc1
InChIInChI=1S/C12H14N2O2/c1-8(2)16-12(15)11(14-13)10-6-4-9(3)5-7-10/h4-8H,1-3H3
InChIKeyWPENSQVBLHHQEN-UHFFFAOYSA-N
XLogP1.97
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.26
LogP ≤ 51.97
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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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-diazo-2-(4-methylphenyl)acetate?
The IUPAC name of propan-2-yl 2-diazo-2-(4-methylphenyl)acetate (CID 155670980) is propan-2-yl 2-diazo-2-(4-methylphenyl)acetate.
What is the SMILES notation for propan-2-yl 2-diazo-2-(4-methylphenyl)acetate?
The canonical SMILES for propan-2-yl 2-diazo-2-(4-methylphenyl)acetate is Cc1ccc(C(=[N+]=[N-])C(=O)OC(C)C)cc1.
What is the InChIKey of propan-2-yl 2-diazo-2-(4-methylphenyl)acetate?
The InChIKey is WPENSQVBLHHQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2/c1-8(2)16-12(15)11(14-13)10-6-4-9(3)5-7-10/h4-8H,1-3H3.
What are the key properties of propan-2-yl 2-diazo-2-(4-methylphenyl)acetate?
propan-2-yl 2-diazo-2-(4-methylphenyl)acetate has a molecular weight of 218.26 g/mol, XLogP of 1.97, 3 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-2-(4-methylphenyl)acetate is sourced from PubChem (CID 155670980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).