2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide

C7H14BrN3O2 — CID 71436825

IUPAC2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCOC(=O)C=[N+]=[N-].[Br-]
InChIInChI=1S/C7H14N3O2.BrH/c1-10(2,3)4-5-12-7(11)6-9-8;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyVFPNWSNAEHVDGI-UHFFFAOYSA-M
MW252.11 g/mol
LogP-3.46
Rot. Bonds4

About 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide

2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide (PubChem CID 71436825) has the molecular formula C7H14BrN3O2 and a molecular weight of 252.11 g/mol. Its IUPAC name is 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide.

Molecular Properties

Compound Name2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide
PubChem CID71436825
Molecular FormulaC7H14BrN3O2
Molecular Weight252.11 g/mol
Exact Mass251.03
IUPAC Name2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide
SMILESC[N+](C)(C)CCOC(=O)C=[N+]=[N-].[Br-]
InChIInChI=1S/C7H14N3O2.BrH/c1-10(2,3)4-5-12-7(11)6-9-8;/h6H,4-5H2,1-3H3;1H/q+1;/p-1
InChIKeyVFPNWSNAEHVDGI-UHFFFAOYSA-M
XLogP-3.46
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.11
LogP ≤ 5-3.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(2-diazoacetyl)oxyethyl 2-diazoacetate
CID 102499938
2-trimethylsilylethyl 2-diazoacetate
CID 123321469
CID 158732412
CID 158732412
azane;2-carbamoyloxyethyl(trimethyl)azanium;chloride;hydrochloride
CID 174427776
barium(2+);2-carbamoyloxyethyl(trimethyl)azanium
CID 88516621
2-acetyloxyethyl(trimethyl)azanium bromide
CID 547020
ethanol;ethyl 2-diazoacetate
CID 161468576
2-(2-aminooxyethoxy)ethyl 2-diazoacetate
CID 102015965
carbanide;trimethyl-[2-[(E)-4-oxopent-2-enoyl]oxyethyl]azanium
CID 161190638
sulfuric acid;trimethyl(2-prop-2-enoyloxyethyl)azanium
CID 87436586
trimethyl-[2-(2-methylpropanoyloxy)ethyl]azanium chloride
CID 139213202
2-acetyloxyethyl(trimethyl)azanium;phosphane
CID 172811747

Frequently Asked Questions

What is the IUPAC name of 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide?
The IUPAC name of 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide (CID 71436825) is 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide.
What is the SMILES notation for 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide?
The canonical SMILES for 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide is C[N+](C)(C)CCOC(=O)C=[N+]=[N-].[Br-].
What is the InChIKey of 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide?
The InChIKey is VFPNWSNAEHVDGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H14N3O2.BrH/c1-10(2,3)4-5-12-7(11)6-9-8;/h6H,4-5H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide?
2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide has a molecular weight of 252.11 g/mol, XLogP of -3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-diazoacetyl)oxyethyl-trimethylazanium bromide is sourced from PubChem (CID 71436825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).