methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate

C14H17N3O2 — CID 75068971

IUPACmethyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1/N=C/C(C)(C)C
InChIInChI=1S/C14H17N3O2/c1-14(2,3)9-16-11-8-6-5-7-10(11)12(17-15)13(18)19-4/h5-9H,1-4H3/b16-9+
InChIKeyJQIZZMOFCCAWTJ-CXUHLZMHSA-N
MW259.31 g/mol
LogP2.63
Rot. Bonds3

About methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate

methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate (PubChem CID 75068971) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate
PubChem CID75068971
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Namemethyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1/N=C/C(C)(C)C
InChIInChI=1S/C14H17N3O2/c1-14(2,3)9-16-11-8-6-5-7-10(11)12(17-15)13(18)19-4/h5-9H,1-4H3/b16-9+
InChIKeyJQIZZMOFCCAWTJ-CXUHLZMHSA-N
XLogP2.63
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

methyl 2-diazo-2-[2-(2-methylphenyl)phenyl]acetate
CID 139254069
methyl 2-diazo-2-(2-ethoxyphenyl)acetate
CID 101119436
methyl 2-diazo-2-[2-(4-methylphenyl)phenyl]acetate
CID 139254064
methyl 2-diazo-2-[2-(2-phenylethyl)phenyl]acetate
CID 101211174
methyl 2-(1-diazo-2-ethoxy-2-oxoethyl)benzoate
CID 153308839
methyl (2E)-2-diazo-3-oxo-4,4-diphenylpentanoate
CID 135978831
methyl 2-diazo-2-[3-(2-phenylethynyl)phenyl]acetate
CID 176522386
methyl (E)-3-hydroxy-2-[[2-[[(E)-3-hydroxy-2-methoxycarbonylbut-2-enylidene]amino]phenyl]iminomethyl]but-2-enoate
CID 177470894
methyl 2-[(cyanoamino)methylideneamino]benzoate
CID 12683019
methyl 2-(2-diazo-4-methyl-3-oxopentanoyl)benzoate
CID 101436853
methyl 2-(2,2-diphenylethylideneamino)benzoate
CID 54471111
methyl 2-[(2-nitrophenyl)methylideneamino]benzoate
CID 11055192

Frequently Asked Questions

What is the IUPAC name of methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate (CID 75068971) is methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate is COC(=O)C(=[N+]=[N-])c1ccccc1/N=C/C(C)(C)C.
What is the InChIKey of methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate?
The InChIKey is JQIZZMOFCCAWTJ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-14(2,3)9-16-11-8-6-5-7-10(11)12(17-15)13(18)19-4/h5-9H,1-4H3/b16-9+.
What are the key properties of methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate?
methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate has a molecular weight of 259.31 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-[2-(2,2-dimethylpropylideneamino)phenyl]acetate is sourced from PubChem (CID 75068971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).