methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate

C18H18N4O2 — CID 137292229

IUPACmethyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate
SMILESCOC(=O)C(=[N+]=[N-])C1N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-24-18(23)16(20-19)17-21(14-8-4-2-5-9-14)12-13-22(17)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
InChIKeyLLSZTDILDGVFHV-UHFFFAOYSA-N
MW322.37 g/mol
LogP2.18
Rot. Bonds4

About methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate

methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate (PubChem CID 137292229) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate
PubChem CID137292229
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Namemethyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate
SMILESCOC(=O)C(=[N+]=[N-])C1N(c2ccccc2)CCN1c1ccccc1
InChIInChI=1S/C18H18N4O2/c1-24-18(23)16(20-19)17-21(14-8-4-2-5-9-14)12-13-22(17)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3
InChIKeyLLSZTDILDGVFHV-UHFFFAOYSA-N
XLogP2.18
TPSA69.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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CID 131855743

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate?
The IUPAC name of methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate (CID 137292229) is methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate.
What is the SMILES notation for methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate?
The canonical SMILES for methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate is COC(=O)C(=[N+]=[N-])C1N(c2ccccc2)CCN1c1ccccc1.
What is the InChIKey of methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate?
The InChIKey is LLSZTDILDGVFHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-18(23)16(20-19)17-21(14-8-4-2-5-9-14)12-13-22(17)15-10-6-3-7-11-15/h2-11,17H,12-13H2,1H3.
What are the key properties of methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate?
methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate has a molecular weight of 322.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-(1,3-diphenylimidazolidin-2-yl)acetate is sourced from PubChem (CID 137292229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).