tert-butyl 2-(4-chlorophenyl)-2-diazoacetate

C12H13ClN2O2 — CID 125496764

IUPACtert-butyl 2-(4-chlorophenyl)-2-diazoacetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)10(15-14)8-4-6-9(13)7-5-8/h4-7H,1-3H3
InChIKeySGDMSGHSUGAZLU-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.70
Rot. Bonds2

About tert-butyl 2-(4-chlorophenyl)-2-diazoacetate

tert-butyl 2-(4-chlorophenyl)-2-diazoacetate (PubChem CID 125496764) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is tert-butyl 2-(4-chlorophenyl)-2-diazoacetate.

Molecular Properties

Compound Nametert-butyl 2-(4-chlorophenyl)-2-diazoacetate
PubChem CID125496764
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC Nametert-butyl 2-(4-chlorophenyl)-2-diazoacetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)10(15-14)8-4-6-9(13)7-5-8/h4-7H,1-3H3
InChIKeySGDMSGHSUGAZLU-UHFFFAOYSA-N
XLogP2.70
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.70
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 tert-butyl 2-(4-chlorophenyl)-2-diazoacetate?
The IUPAC name of tert-butyl 2-(4-chlorophenyl)-2-diazoacetate (CID 125496764) is tert-butyl 2-(4-chlorophenyl)-2-diazoacetate.
What is the SMILES notation for tert-butyl 2-(4-chlorophenyl)-2-diazoacetate?
The canonical SMILES for tert-butyl 2-(4-chlorophenyl)-2-diazoacetate is CC(C)(C)OC(=O)C(=[N+]=[N-])c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 2-(4-chlorophenyl)-2-diazoacetate?
The InChIKey is SGDMSGHSUGAZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-12(2,3)17-11(16)10(15-14)8-4-6-9(13)7-5-8/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-(4-chlorophenyl)-2-diazoacetate?
tert-butyl 2-(4-chlorophenyl)-2-diazoacetate has a molecular weight of 252.70 g/mol, XLogP of 2.70, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chlorophenyl)-2-diazoacetate is sourced from PubChem (CID 125496764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).