ditert-butyl 4-diazopent-2-enedioate

C13H20N2O4 — CID 155670776

IUPACditert-butyl 4-diazopent-2-enedioate
SMILESCC(C)(C)OC(=O)C=CC(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-12(2,3)18-10(16)8-7-9(15-14)11(17)19-13(4,5)6/h7-8H,1-6H3
InChIKeyVUDSSBMRBKADIR-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.90
Rot. Bonds3

About ditert-butyl 4-diazopent-2-enedioate

ditert-butyl 4-diazopent-2-enedioate (PubChem CID 155670776) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is ditert-butyl 4-diazopent-2-enedioate.

Molecular Properties

Compound Nameditert-butyl 4-diazopent-2-enedioate
PubChem CID155670776
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nameditert-butyl 4-diazopent-2-enedioate
SMILESCC(C)(C)OC(=O)C=CC(=[N+]=[N-])C(=O)OC(C)(C)C
InChIInChI=1S/C13H20N2O4/c1-12(2,3)18-10(16)8-7-9(15-14)11(17)19-13(4,5)6/h7-8H,1-6H3
InChIKeyVUDSSBMRBKADIR-UHFFFAOYSA-N
XLogP1.90
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.90
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (Z)-4-oxopent-2-enoate
CID 58880394
4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoate
CID 7055993
methane;4-[(2-methylpropan-2-yl)oxy]-4-oxobut-2-enoic acid
CID 173377461
tert-butyl (E)-3-iodoprop-2-enoate
CID 10999580
tert-butyl (2E,4E)-octa-2,4,6-trienoate
CID 131887303
methyl (E)-2-diazo-5,5-dimethylhex-3-enoate
CID 162411558
tert-butyl (2E,4E)-5-(3-methylcyclobutyl)penta-2,4-dienoate
CID 167691364
ditert-butyl (E)-2-methylbut-2-enedioate
CID 12721570
tert-butyl 3-[(2-methylpropan-2-yl)oxy]prop-2-enoate
CID 74018986
tert-butyl 2-diazo-2-isocyanoacetate
CID 123754554
ditert-butyl (E)-but-2-enedioate;(E)-4-oxo-4-propan-2-yloxybut-2-enoate
CID 131747476
tert-butyl (E)-3-(oxiran-2-yl)prop-2-enoate
CID 154704227

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 4-diazopent-2-enedioate?
The IUPAC name of ditert-butyl 4-diazopent-2-enedioate (CID 155670776) is ditert-butyl 4-diazopent-2-enedioate.
What is the SMILES notation for ditert-butyl 4-diazopent-2-enedioate?
The canonical SMILES for ditert-butyl 4-diazopent-2-enedioate is CC(C)(C)OC(=O)C=CC(=[N+]=[N-])C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 4-diazopent-2-enedioate?
The InChIKey is VUDSSBMRBKADIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-12(2,3)18-10(16)8-7-9(15-14)11(17)19-13(4,5)6/h7-8H,1-6H3.
What are the key properties of ditert-butyl 4-diazopent-2-enedioate?
ditert-butyl 4-diazopent-2-enedioate has a molecular weight of 268.31 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 4-diazopent-2-enedioate is sourced from PubChem (CID 155670776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).