ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate

C12H19N3O4 — CID 78163708

IUPACethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate
SMILESC=CCCC(C)ON(C)C(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C12H19N3O4/c1-5-7-8-9(3)19-15(4)11(16)10(14-13)12(17)18-6-2/h5,9H,1,6-8H2,2-4H3
InChIKeyBGMONUIPXPFZED-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.96
Rot. Bonds8

About ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate

ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate (PubChem CID 78163708) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate
PubChem CID78163708
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Nameethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate
SMILESC=CCCC(C)ON(C)C(=O)C(=[N+]=[N-])C(=O)OCC
InChIInChI=1S/C12H19N3O4/c1-5-7-8-9(3)19-15(4)11(16)10(14-13)12(17)18-6-2/h5,9H,1,6-8H2,2-4H3
InChIKeyBGMONUIPXPFZED-UHFFFAOYSA-N
XLogP0.96
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate (CID 78163708) is ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate is C=CCCC(C)ON(C)C(=O)C(=[N+]=[N-])C(=O)OCC.
What is the InChIKey of ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate?
The InChIKey is BGMONUIPXPFZED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-5-7-8-9(3)19-15(4)11(16)10(14-13)12(17)18-6-2/h5,9H,1,6-8H2,2-4H3.
What are the key properties of ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate?
ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate has a molecular weight of 269.30 g/mol, XLogP of 0.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-[hex-5-en-2-yloxy(methyl)amino]-3-oxopropanoate is sourced from PubChem (CID 78163708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).