methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate

C17H12N2O2 — CID 176522386

IUPACmethyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C17H12N2O2/c1-21-17(20)16(19-18)15-9-5-8-14(12-15)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3
InChIKeyVCMLCYIAZHWLBG-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.28
Rot. Bonds2

About methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate

methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate (PubChem CID 176522386) has the molecular formula C17H12N2O2 and a molecular weight of 276.30 g/mol. Its IUPAC name is methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
PubChem CID176522386
Molecular FormulaC17H12N2O2
Molecular Weight276.30 g/mol
Exact Mass276.09
IUPAC Namemethyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C17H12N2O2/c1-21-17(20)16(19-18)15-9-5-8-14(12-15)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3
InChIKeyVCMLCYIAZHWLBG-UHFFFAOYSA-N
XLogP2.28
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.28
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (3S)-2-diazo-3-hydroxy-5-phenylpent-4-ynoate
CID 135869335
methyl 2-diazo-2-[3-(2,4-dimethylphenyl)phenyl]acetate
CID 176522398
3-(2-phenylethynyl)benzoate
CID 6994341
methyl (2S,3R)-3-azido-2-[[3-(2-phenylethynyl)benzoyl]amino]butanoate
CID 91316314
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
phenyl 2-(3-bromophenyl)-2-diazoacetate
CID 162411577
methyl 3-methyl-4-(2-phenylethynyl)benzoate
CID 122226326
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
2-trimethylsilylethyl 2-diazo-2-phenylacetate
CID 132605238
methyl 3-[2-(3-acetamidophenyl)ethynyl]benzoate
CID 46430776
(4-fluorophenyl)-[3-(2-phenylethynyl)phenyl]methanone
CID 68993545

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate (CID 176522386) is methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate is COC(=O)C(=[N+]=[N-])c1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate?
The InChIKey is VCMLCYIAZHWLBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O2/c1-21-17(20)16(19-18)15-9-5-8-14(12-15)11-10-13-6-3-2-4-7-13/h2-9,12H,1H3.
What are the key properties of methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate?
methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate has a molecular weight of 276.30 g/mol, XLogP of 2.28, 2 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-phenylethynyl)phenyl]acetate is sourced from PubChem (CID 176522386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).