1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate

C10H12N2O6 — CID 175879767

IUPAC1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate
SMILESCC=CC(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C10H12N2O6/c1-3-4-7(13)17-5-6-18-10(15)8(12-11)9(14)16-2/h3-4H,5-6H2,1-2H3
InChIKeyIPBBGTGIXBWKCW-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.51
Rot. Bonds6

About 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate

1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate (PubChem CID 175879767) has the molecular formula C10H12N2O6 and a molecular weight of 256.21 g/mol. Its IUPAC name is 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate.

Molecular Properties

Compound Name1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate
PubChem CID175879767
Molecular FormulaC10H12N2O6
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate
SMILESCC=CC(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C10H12N2O6/c1-3-4-7(13)17-5-6-18-10(15)8(12-11)9(14)16-2/h3-4H,5-6H2,1-2H3
InChIKeyIPBBGTGIXBWKCW-UHFFFAOYSA-N
XLogP-0.51
TPSA115.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate?
The IUPAC name of 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate (CID 175879767) is 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate.
What is the SMILES notation for 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate?
The canonical SMILES for 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate is CC=CC(=O)OCCOC(=O)C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate?
The InChIKey is IPBBGTGIXBWKCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O6/c1-3-4-7(13)17-5-6-18-10(15)8(12-11)9(14)16-2/h3-4H,5-6H2,1-2H3.
What are the key properties of 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate?
1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate has a molecular weight of 256.21 g/mol, XLogP of -0.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-but-2-enoyloxyethyl) 3-O-methyl 2-diazopropanedioate is sourced from PubChem (CID 175879767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).