methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate

C17H16N2O2 — CID 176522398

IUPACmethyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1cccc(-c2ccc(C)cc2C)c1
InChIInChI=1S/C17H16N2O2/c1-11-7-8-15(12(2)9-11)13-5-4-6-14(10-13)16(19-18)17(20)21-3/h4-10H,1-3H3
InChIKeyAFFDKNHBILSDCU-UHFFFAOYSA-N
MW280.33 g/mol
LogP3.16
Rot. Bonds3

About methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate

methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate (PubChem CID 176522398) has the molecular formula C17H16N2O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate
PubChem CID176522398
Molecular FormulaC17H16N2O2
Molecular Weight280.33 g/mol
Exact Mass280.12
IUPAC Namemethyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1cccc(-c2ccc(C)cc2C)c1
InChIInChI=1S/C17H16N2O2/c1-11-7-8-15(12(2)9-11)13-5-4-6-14(10-13)16(19-18)17(20)21-3/h4-10H,1-3H3
InChIKeyAFFDKNHBILSDCU-UHFFFAOYSA-N
XLogP3.16
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 53.16
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 methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate (CID 176522398) is methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate is COC(=O)C(=[N+]=[N-])c1cccc(-c2ccc(C)cc2C)c1.
What is the InChIKey of methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate?
The InChIKey is AFFDKNHBILSDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2/c1-11-7-8-15(12(2)9-11)13-5-4-6-14(10-13)16(19-18)17(20)21-3/h4-10H,1-3H3.
What are the key properties of methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate?
methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate has a molecular weight of 280.33 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate is sourced from PubChem (CID 176522398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).