1-(4-tert-butylphenyl)-2-diazoethanone

C12H14N2O — CID 657599

IUPAC1-(4-tert-butylphenyl)-2-diazoethanone
SMILESCC(C)(C)c1ccc(C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C12H14N2O/c1-12(2,3)10-6-4-9(5-7-10)11(15)8-14-13/h4-8H,1-3H3
InChIKeyNQQOGUWJUGFNRF-UHFFFAOYSA-N
MW202.26 g/mol
LogP2.47
Rot. Bonds2

About 1-(4-tert-butylphenyl)-2-diazoethanone

1-(4-tert-butylphenyl)-2-diazoethanone (PubChem CID 657599) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-2-diazoethanone.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-2-diazoethanone
PubChem CID657599
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name1-(4-tert-butylphenyl)-2-diazoethanone
SMILESCC(C)(C)c1ccc(C(=O)C=[N+]=[N-])cc1
InChIInChI=1S/C12H14N2O/c1-12(2,3)10-6-4-9(5-7-10)11(15)8-14-13/h4-8H,1-3H3
InChIKeyNQQOGUWJUGFNRF-UHFFFAOYSA-N
XLogP2.47
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(4-tert-butylphenyl)-2-diazoethanone?
The IUPAC name of 1-(4-tert-butylphenyl)-2-diazoethanone (CID 657599) is 1-(4-tert-butylphenyl)-2-diazoethanone.
What is the SMILES notation for 1-(4-tert-butylphenyl)-2-diazoethanone?
The canonical SMILES for 1-(4-tert-butylphenyl)-2-diazoethanone is CC(C)(C)c1ccc(C(=O)C=[N+]=[N-])cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-2-diazoethanone?
The InChIKey is NQQOGUWJUGFNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O/c1-12(2,3)10-6-4-9(5-7-10)11(15)8-14-13/h4-8H,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-2-diazoethanone?
1-(4-tert-butylphenyl)-2-diazoethanone has a molecular weight of 202.26 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-2-diazoethanone is sourced from PubChem (CID 657599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).