benzhydryl 2-diazo-2-phenylacetate

C21H16N2O2 — CID 102391609

IUPACbenzhydryl 2-diazo-2-phenylacetate
SMILES[N-]=[N+]=C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N2O2/c22-23-19(16-10-4-1-5-11-16)21(24)25-20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
InChIKeyIJEJOMBDEHAFRH-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.04
Rot. Bonds5

About benzhydryl 2-diazo-2-phenylacetate

benzhydryl 2-diazo-2-phenylacetate (PubChem CID 102391609) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is benzhydryl 2-diazo-2-phenylacetate.

Molecular Properties

Compound Namebenzhydryl 2-diazo-2-phenylacetate
PubChem CID102391609
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Namebenzhydryl 2-diazo-2-phenylacetate
SMILES[N-]=[N+]=C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C21H16N2O2/c22-23-19(16-10-4-1-5-11-16)21(24)25-20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H
InChIKeyIJEJOMBDEHAFRH-UHFFFAOYSA-N
XLogP4.04
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.04
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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Related Compounds

[3-(2-diazo-2-phenylacetyl)oxy-2,2-bis[(2-diazo-2-phenylacetyl)oxymethyl]propyl] 2-diazo-2-phenylacetate
CID 176825376
1-diazo-1-phenylpropan-2-one
CID 72828466
but-3-enyl 2-diazo-2-phenylacetate
CID 122367366
2-trimethylsilylethyl 2-diazo-2-phenylacetate
CID 132605238
benzhydryl 2-hydroxybut-2-enoate
CID 154093504
benzhydryl 2,2-dihydroxyacetate
CID 11076121
dibenzhydryl (E)-but-2-enedioate
CID 19073748
benzhydryl (2R)-2-chloropropanoate
CID 14524946
bis[(1S)-1-phenylethyl] 2-diazopropanedioate
CID 100934348
benzhydryl 3,5-diaminobenzoate
CID 102404480
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-diazo-2-phenylacetate?
The IUPAC name of benzhydryl 2-diazo-2-phenylacetate (CID 102391609) is benzhydryl 2-diazo-2-phenylacetate.
What is the SMILES notation for benzhydryl 2-diazo-2-phenylacetate?
The canonical SMILES for benzhydryl 2-diazo-2-phenylacetate is [N-]=[N+]=C(C(=O)OC(c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-diazo-2-phenylacetate?
The InChIKey is IJEJOMBDEHAFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c22-23-19(16-10-4-1-5-11-16)21(24)25-20(17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15,20H.
What are the key properties of benzhydryl 2-diazo-2-phenylacetate?
benzhydryl 2-diazo-2-phenylacetate has a molecular weight of 328.37 g/mol, XLogP of 4.04, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-diazo-2-phenylacetate is sourced from PubChem (CID 102391609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).