tert-butyl 2-diazo-2-isocyanoacetate

C7H9N3O2 — CID 123754554

IUPACtert-butyl 2-diazo-2-isocyanoacetate
SMILES[C-]#[N+]C(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C7H9N3O2/c1-7(2,3)12-6(11)5(9-4)10-8/h1-3H3
InChIKeyONABWNHFBLKPSU-UHFFFAOYSA-N
MW167.17 g/mol
LogP0.88
Rot. Bonds

About tert-butyl 2-diazo-2-isocyanoacetate

tert-butyl 2-diazo-2-isocyanoacetate (PubChem CID 123754554) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is tert-butyl 2-diazo-2-isocyanoacetate.

Molecular Properties

Compound Nametert-butyl 2-diazo-2-isocyanoacetate
PubChem CID123754554
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Nametert-butyl 2-diazo-2-isocyanoacetate
SMILES[C-]#[N+]C(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C7H9N3O2/c1-7(2,3)12-6(11)5(9-4)10-8/h1-3H3
InChIKeyONABWNHFBLKPSU-UHFFFAOYSA-N
XLogP0.88
TPSA67.06 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

potassium 2-[(2-methylpropan-2-yl)oxy]-2-oxoacetate
CID 75527807
ditert-butyl oxalate;hydrazine
CID 88669499
ditert-butyl 4-diazopent-2-enedioate
CID 155670776
tert-butyl (E)-3-ethoxy-2-isocyanoprop-2-enoate
CID 88855019
tert-butyl (3R)-2-diazo-3-hydroxy-5-methylhexanoate
CID 102355607
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
CID 171370380
CID 171370380
1-O-tert-butyl 2-O-chloro oxalate
CID 54089590
tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
tert-butyl (3S)-3-cyclohexyl-2-diazo-3-hydroxypropanoate
CID 101391386
3-O-tert-butyl 1-O-methyl 2-oxopropanedioate
CID 140731736
tert-butyl (2S)-4-amino-4-diazo-2-methyl-3-oxobutanoate
CID 154825082

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-2-isocyanoacetate?
The IUPAC name of tert-butyl 2-diazo-2-isocyanoacetate (CID 123754554) is tert-butyl 2-diazo-2-isocyanoacetate.
What is the SMILES notation for tert-butyl 2-diazo-2-isocyanoacetate?
The canonical SMILES for tert-butyl 2-diazo-2-isocyanoacetate is [C-]#[N+]C(=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-diazo-2-isocyanoacetate?
The InChIKey is ONABWNHFBLKPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-7(2,3)12-6(11)5(9-4)10-8/h1-3H3.
What are the key properties of tert-butyl 2-diazo-2-isocyanoacetate?
tert-butyl 2-diazo-2-isocyanoacetate has a molecular weight of 167.17 g/mol, XLogP of 0.88, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-2-isocyanoacetate is sourced from PubChem (CID 123754554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).